ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C26H32N2O4S2 — CID 18908910

IUPACethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)C3CC3)c2)sc2c1CCCCC2
InChIInChI=1S/C26H32N2O4S2/c1-3-20(33-18-10-8-9-17(15-18)27-23(29)16-13-14-16)24(30)28-25-22(26(31)32-4-2)19-11-6-5-7-12-21(19)34-25/h8-10,15-16,20H,3-7,11-14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyDUCCXJDQPURJMW-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.05
Rot. Bonds9

About ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18908910) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID18908910
Molecular FormulaC26H32N2O4S2
Molecular Weight500.69 g/mol
Exact Mass500.18
IUPAC Nameethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)C3CC3)c2)sc2c1CCCCC2
InChIInChI=1S/C26H32N2O4S2/c1-3-20(33-18-10-8-9-17(15-18)27-23(29)16-13-14-16)24(30)28-25-22(26(31)32-4-2)19-11-6-5-7-12-21(19)34-25/h8-10,15-16,20H,3-7,11-14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyDUCCXJDQPURJMW-UHFFFAOYSA-N
XLogP6.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909044
ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18908930
ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18908955
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317475
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054
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
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-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908843
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911549
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18908910) is ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)C3CC3)c2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is DUCCXJDQPURJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-3-20(33-18-10-8-9-17(15-18)27-23(29)16-13-14-16)24(30)28-25-22(26(31)32-4-2)19-11-6-5-7-12-21(19)34-25/h8-10,15-16,20H,3-7,11-14H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 500.69 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18908910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).