ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate

C20H25N2O3S2+ — CID 9000285

IUPACethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1C
InChIInChI=1S/C20H24N2O3S2/c1-3-25-20(24)18-15(13-4-5-13)11-27-19(18)21-17(23)10-22-8-6-16-14(12(22)2)7-9-26-16/h7,9,11-13H,3-6,8,10H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyUHISASVTQKVHNW-LBPRGKRZSA-O
MW405.57 g/mol
LogP3.00
Rot. Bonds6

About ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 9000285) has the molecular formula C20H25N2O3S2+ and a molecular weight of 405.57 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID9000285
Molecular FormulaC20H25N2O3S2+
Molecular Weight405.57 g/mol
Exact Mass405.13
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1C
InChIInChI=1S/C20H24N2O3S2/c1-3-25-20(24)18-15(13-4-5-13)11-27-19(18)21-17(23)10-22-8-6-16-14(12(22)2)7-9-26-16/h7,9,11-13H,3-6,8,10H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyUHISASVTQKVHNW-LBPRGKRZSA-O
XLogP3.00
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyclopropyl-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000282
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 9304587
ethyl 4-cyclopropyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8725047
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
dimethyl 5-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 9000301
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 4-cyclopropyl-2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 8919558
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate (CID 9000285) is ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCc2sccc2[C@@H]1C.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is UHISASVTQKVHNW-LBPRGKRZSA-O. The full InChI is InChI=1S/C20H24N2O3S2/c1-3-25-20(24)18-15(13-4-5-13)11-27-19(18)21-17(23)10-22-8-6-16-14(12(22)2)7-9-26-16/h7,9,11-13H,3-6,8,10H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1.
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 405.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 9000285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).