ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate

C43H52ClN5O12S — CID 70247558

IUPACethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1cc2c(s1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1Cl)NC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C2
InChIInChI=1S/C43H52ClN5O12S/c1-11-58-34(50)23-30-20-28-24-47(19-18-33(28)62-30)37(52)32(21-27-16-17-29(49(56)57)22-31(27)44)45-36(51)26-14-12-25(13-15-26)35(46-38(53)59-41(2,3)4)48(39(54)60-42(5,6)7)40(55)61-43(8,9)10/h12-17,20,22,32H,11,18-19,21,23-24H2,1-10H3,(H,45,51)/t32-/m0/s1
InChIKeySWLHYSODYUDNJF-YTTGMZPUSA-N
MW898.43 g/mol
LogP8.20
Rot. Bonds10

About ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate

ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate (PubChem CID 70247558) has the molecular formula C43H52ClN5O12S and a molecular weight of 898.43 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
PubChem CID70247558
Molecular FormulaC43H52ClN5O12S
Molecular Weight898.43 g/mol
Exact Mass897.30
IUPAC Nameethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1cc2c(s1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1Cl)NC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C2
InChIInChI=1S/C43H52ClN5O12S/c1-11-58-34(50)23-30-20-28-24-47(19-18-33(28)62-30)37(52)32(21-27-16-17-29(49(56)57)22-31(27)44)45-36(51)26-14-12-25(13-15-26)35(46-38(53)59-41(2,3)4)48(39(54)60-42(5,6)7)40(55)61-43(8,9)10/h12-17,20,22,32H,11,18-19,21,23-24H2,1-10H3,(H,45,51)/t32-/m0/s1
InChIKeySWLHYSODYUDNJF-YTTGMZPUSA-N
XLogP8.20
TPSA213.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.43
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
CID 70248219
2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid
CID 70244384
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
CID 70244552
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 70247387
ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate
CID 20672092
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285238
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 70244563
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate
CID 20671991
ethyl 2-[5-[(2S)-2-[(4-carbamothioyl-2-methoxybenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate
CID 20672037
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]benzamide
CID 52522702

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate (CID 70247558) is ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate is CCOC(=O)Cc1cc2c(s1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1Cl)NC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C2.
What is the InChIKey of ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?
The InChIKey is SWLHYSODYUDNJF-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H52ClN5O12S/c1-11-58-34(50)23-30-20-28-24-47(19-18-33(28)62-30)37(52)32(21-27-16-17-29(49(56)57)22-31(27)44)45-36(51)26-14-12-25(13-15-26)35(46-38(53)59-41(2,3)4)48(39(54)60-42(5,6)7)40(55)61-43(8,9)10/h12-17,20,22,32H,11,18-19,21,23-24H2,1-10H3,(H,45,51)/t32-/m0/s1.
What are the key properties of ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?
ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate has a molecular weight of 898.43 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate is sourced from PubChem (CID 70247558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).