ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate

C24H30N2O5S2 — CID 41086630

IUPACethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)CCCSc2ccc(OC)cc2)sc2c1CCCCC2
InChIInChI=1S/C24H30N2O5S2/c1-3-31-24(29)26-22(28)21-18-8-5-4-6-9-19(18)33-23(21)25-20(27)10-7-15-32-17-13-11-16(30-2)12-14-17/h11-14H,3-10,15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyCRLIPTPOWLRAEW-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.42
Rot. Bonds9

About ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate

ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (PubChem CID 41086630) has the molecular formula C24H30N2O5S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
PubChem CID41086630
Molecular FormulaC24H30N2O5S2
Molecular Weight490.65 g/mol
Exact Mass490.16
IUPAC Nameethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)CCCSc2ccc(OC)cc2)sc2c1CCCCC2
InChIInChI=1S/C24H30N2O5S2/c1-3-31-24(29)26-22(28)21-18-8-5-4-6-9-19(18)33-23(21)25-20(27)10-7-15-32-17-13-11-16(30-2)12-14-17/h11-14H,3-10,15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyCRLIPTPOWLRAEW-UHFFFAOYSA-N
XLogP5.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41086460
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582905
ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521928
methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521499
methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521635
ethyl N-[2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41126482
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate
CID 41086519
ethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7579351
ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521670
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (CID 41086630) is ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)CCCSc2ccc(OC)cc2)sc2c1CCCCC2.
What is the InChIKey of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The InChIKey is CRLIPTPOWLRAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S2/c1-3-31-24(29)26-22(28)21-18-8-5-4-6-9-19(18)33-23(21)25-20(27)10-7-15-32-17-13-11-16(30-2)12-14-17/h11-14H,3-10,15H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate has a molecular weight of 490.65 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 41086630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).