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

C28H30N6O7S — CID 20672037

IUPACethyl 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
SMILESCCOC(=O)Cn1cc2c(n1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(N)=S)cc1OC)C2
InChIInChI=1S/C28H30N6O7S/c1-3-41-25(35)16-33-15-19-14-32(11-10-22(19)31-33)28(37)23(12-17-4-7-20(8-5-17)34(38)39)30-27(36)21-9-6-18(26(29)42)13-24(21)40-2/h4-9,13,15,23H,3,10-12,14,16H2,1-2H3,(H2,29,42)(H,30,36)/t23-/m0/s1
InChIKeyYBRCKMSJTONURP-QHCPKHFHSA-N
MW594.65 g/mol
LogP1.92
Rot. Bonds11

About 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

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 (PubChem CID 20672037) has the molecular formula C28H30N6O7S and a molecular weight of 594.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID20672037
Molecular FormulaC28H30N6O7S
Molecular Weight594.65 g/mol
Exact Mass594.19
IUPAC Nameethyl 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
SMILESCCOC(=O)Cn1cc2c(n1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(N)=S)cc1OC)C2
InChIInChI=1S/C28H30N6O7S/c1-3-41-25(35)16-33-15-19-14-32(11-10-22(19)31-33)28(37)23(12-17-4-7-20(8-5-17)34(38)39)30-27(36)21-9-6-18(26(29)42)13-24(21)40-2/h4-9,13,15,23H,3,10-12,14,16H2,1-2H3,(H2,29,42)(H,30,36)/t23-/m0/s1
InChIKeyYBRCKMSJTONURP-QHCPKHFHSA-N
XLogP1.92
TPSA171.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cn1cc2c(n1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(N)=S)cc1OC)C2.
What is the InChIKey of 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?
The InChIKey is YBRCKMSJTONURP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N6O7S/c1-3-41-25(35)16-33-15-19-14-32(11-10-22(19)31-33)28(37)23(12-17-4-7-20(8-5-17)34(38)39)30-27(36)21-9-6-18(26(29)42)13-24(21)40-2/h4-9,13,15,23H,3,10-12,14,16H2,1-2H3,(H2,29,42)(H,30,36)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.65 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20672037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).