ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate

C28H36ClNO3S — CID 40737756

IUPACethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCCCCCCCCC2
InChIInChI=1S/C28H36ClNO3S/c1-2-33-28(32)25-21-12-10-8-6-4-3-5-7-9-11-13-24(21)34-27(25)30-26(31)23-18-22(23)19-14-16-20(29)17-15-19/h14-17,22-23H,2-13,18H2,1H3,(H,30,31)/t22-,23+/m1/s1
InChIKeySRUPYYRLDDSRMM-PKTZIBPZSA-N
MW502.12 g/mol
LogP7.93
Rot. Bonds5

About ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate

ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate (PubChem CID 40737756) has the molecular formula C28H36ClNO3S and a molecular weight of 502.12 g/mol. Its IUPAC name is ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate.

Molecular Properties

Compound Nameethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate
PubChem CID40737756
Molecular FormulaC28H36ClNO3S
Molecular Weight502.12 g/mol
Exact Mass501.21
IUPAC Nameethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCCCCCCCCC2
InChIInChI=1S/C28H36ClNO3S/c1-2-33-28(32)25-21-12-10-8-6-4-3-5-7-9-11-13-24(21)34-27(25)30-26(31)23-18-22(23)19-14-16-20(29)17-15-19/h14-17,22-23H,2-13,18H2,1H3,(H,30,31)/t22-,23+/m1/s1
InChIKeySRUPYYRLDDSRMM-PKTZIBPZSA-N
XLogP7.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272849
ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2862437
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 2930863
ethyl 2-[[2-[(4-chlorophenyl)methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11837269
2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 139582812
(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7067903
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504

Frequently Asked Questions

What is the IUPAC name of ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate?
The IUPAC name of ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate (CID 40737756) is ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate.
What is the SMILES notation for ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate?
The canonical SMILES for ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate is CCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCCCCCCCCC2.
What is the InChIKey of ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate?
The InChIKey is SRUPYYRLDDSRMM-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H36ClNO3S/c1-2-33-28(32)25-21-12-10-8-6-4-3-5-7-9-11-13-24(21)34-27(25)30-26(31)23-18-22(23)19-14-16-20(29)17-15-19/h14-17,22-23H,2-13,18H2,1H3,(H,30,31)/t22-,23+/m1/s1.
What are the key properties of ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate?
ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate has a molecular weight of 502.12 g/mol, XLogP of 7.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate is sourced from PubChem (CID 40737756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).