N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C17H22N2O2S — CID 122557483

IUPACN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=O)[C@@H]1CC=CC[C@H]1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H22N2O2S/c18-16(20)12-7-4-5-8-13(12)19-17(21)15-10-11-6-2-1-3-9-14(11)22-15/h4-5,10,12-13H,1-3,6-9H2,(H2,18,20)(H,19,21)/t12-,13-/m1/s1
InChIKeyFWENPCCEMHCZOJ-CHWSQXEVSA-N
MW318.44 g/mol
LogP2.57
Rot. Bonds3

About N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 122557483) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID122557483
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=O)[C@@H]1CC=CC[C@H]1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H22N2O2S/c18-16(20)12-7-4-5-8-13(12)19-17(21)15-10-11-6-2-1-3-9-14(11)22-15/h4-5,10,12-13H,1-3,6-9H2,(H2,18,20)(H,19,21)/t12-,13-/m1/s1
InChIKeyFWENPCCEMHCZOJ-CHWSQXEVSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxycyclohexyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 62366470
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 104956682
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-(2-bromocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114312122
N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114179378
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78910762
N-[(1R,2R)-2-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9272819
4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)oxolane-3-carboxylic acid
CID 66221178
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 62666403
N-[2-(bromomethyl)cyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114179653
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 122557483) is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is FWENPCCEMHCZOJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22N2O2S/c18-16(20)12-7-4-5-8-13(12)19-17(21)15-10-11-6-2-1-3-9-14(11)22-15/h4-5,10,12-13H,1-3,6-9H2,(H2,18,20)(H,19,21)/t12-,13-/m1/s1.
What are the key properties of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 122557483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).