ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C27H36N2O4S2 — CID 18909044

IUPACethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2sc3c(c2C(=O)OCC)CCCCCC3)c1
InChIInChI=1S/C27H36N2O4S2/c1-4-12-23(30)28-18-13-11-14-19(17-18)34-21(5-2)25(31)29-26-24(27(32)33-6-3)20-15-9-7-8-10-16-22(20)35-26/h11,13-14,17,21H,4-10,12,15-16H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyYNLLNVOBXIHJOL-UHFFFAOYSA-N
MW516.73 g/mol
LogP6.83
Rot. Bonds10

About ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 18909044) has the molecular formula C27H36N2O4S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID18909044
Molecular FormulaC27H36N2O4S2
Molecular Weight516.73 g/mol
Exact Mass516.21
IUPAC Nameethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2sc3c(c2C(=O)OCC)CCCCCC3)c1
InChIInChI=1S/C27H36N2O4S2/c1-4-12-23(30)28-18-13-11-14-19(17-18)34-21(5-2)25(31)29-26-24(27(32)33-6-3)20-15-9-7-8-10-16-22(20)35-26/h11,13-14,17,21H,4-10,12,15-16H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyYNLLNVOBXIHJOL-UHFFFAOYSA-N
XLogP6.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317475
ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908910
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911946
ethyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910628
methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911681
ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909737
ethyl 2-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909582
methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18908987
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909449
methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 18909044) is ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2sc3c(c2C(=O)OCC)CCCCCC3)c1.
What is the InChIKey of ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is YNLLNVOBXIHJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S2/c1-4-12-23(30)28-18-13-11-14-19(17-18)34-21(5-2)25(31)29-26-24(27(32)33-6-3)20-15-9-7-8-10-16-22(20)35-26/h11,13-14,17,21H,4-10,12,15-16H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 516.73 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18909044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).