2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C27H29ClN2O4S — CID 40773996

IUPAC2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)sc2c1CCCCC2
InChIInChI=1S/C27H29ClN2O4S/c1-3-33-22-11-8-7-10-21(22)29-26(32)24-20-9-5-4-6-12-23(20)35-27(24)30-25(31)17(2)34-19-15-13-18(28)14-16-19/h7-8,10-11,13-17H,3-6,9,12H2,1-2H3,(H,29,32)(H,30,31)/t17-/m1/s1
InChIKeyIOKBUWMILZWYPT-QGZVFWFLSA-N
MW513.06 g/mol
LogP6.73
Rot. Bonds8

About 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 40773996) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID40773996
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)sc2c1CCCCC2
InChIInChI=1S/C27H29ClN2O4S/c1-3-33-22-11-8-7-10-21(22)29-26(32)24-20-9-5-4-6-12-23(20)35-27(24)30-25(31)17(2)34-19-15-13-18(28)14-16-19/h7-8,10-11,13-17H,3-6,9,12H2,1-2H3,(H,29,32)(H,30,31)/t17-/m1/s1
InChIKeyIOKBUWMILZWYPT-QGZVFWFLSA-N
XLogP6.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 17373012
2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7905618
N-ethyl-2-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297708
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
N-(2-chlorophenyl)-4-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxybenzamide
CID 2968671
2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1293750
propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 28721711
2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3148511
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5075356
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CID 17087061
N-(2-ethoxyphenyl)-4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]oxybenzamide
CID 156704842
methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 40773996) is 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)sc2c1CCCCC2.
What is the InChIKey of 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is IOKBUWMILZWYPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-3-33-22-11-8-7-10-21(22)29-26(32)24-20-9-5-4-6-12-23(20)35-27(24)30-25(31)17(2)34-19-15-13-18(28)14-16-19/h7-8,10-11,13-17H,3-6,9,12H2,1-2H3,(H,29,32)(H,30,31)/t17-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 513.06 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 40773996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).