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

C18H26N2O4S — CID 7521928

IUPACethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCCCCC(=O)Nc1sc2c(c1C(=O)NC(=O)OCC)CCCCC2
InChIInChI=1S/C18H26N2O4S/c1-3-5-11-14(21)19-17-15(16(22)20-18(23)24-4-2)12-9-7-6-8-10-13(12)25-17/h3-11H2,1-2H3,(H,19,21)(H,20,22,23)
InChIKeyMXXDFVBSAKBZMS-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.03
Rot. Bonds6

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

ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (PubChem CID 7521928) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
PubChem CID7521928
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Nameethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCCCCC(=O)Nc1sc2c(c1C(=O)NC(=O)OCC)CCCCC2
InChIInChI=1S/C18H26N2O4S/c1-3-5-11-14(21)19-17-15(16(22)20-18(23)24-4-2)12-9-7-6-8-10-13(12)25-17/h3-11H2,1-2H3,(H,19,21)(H,20,22,23)
InChIKeyMXXDFVBSAKBZMS-UHFFFAOYSA-N
XLogP4.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521670
ethyl N-[2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521540
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41086630
ethyl N-[2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41126482
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
ethyl N-[2-[(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521947
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3368502
propyl 2-(heptanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3608973

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (CID 7521928) is ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is CCCCC(=O)Nc1sc2c(c1C(=O)NC(=O)OCC)CCCCC2.
What is the InChIKey of ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The InChIKey is MXXDFVBSAKBZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-3-5-11-14(21)19-17-15(16(22)20-18(23)24-4-2)12-9-7-6-8-10-13(12)25-17/h3-11H2,1-2H3,(H,19,21)(H,20,22,23).
What are the key properties of ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate has a molecular weight of 366.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).