N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide

C17H20N2O3S — CID 887189

IUPACN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C17H20N2O3S/c1-10-11(8-9-22-10)16(21)19-17-14(15(18)20)12-6-4-2-3-5-7-13(12)23-17/h8-9H,2-7H2,1H3,(H2,18,20)(H,19,21)
InChIKeyMVALAAXYDXPFCV-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.66
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide

N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide (PubChem CID 887189) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
PubChem CID887189
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C17H20N2O3S/c1-10-11(8-9-22-10)16(21)19-17-14(15(18)20)12-6-4-2-3-5-7-13(12)23-17/h8-9H,2-7H2,1H3,(H2,18,20)(H,19,21)
InChIKeyMVALAAXYDXPFCV-UHFFFAOYSA-N
XLogP3.66
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide (CID 887189) is N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide is Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
The InChIKey is MVALAAXYDXPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-10-11(8-9-22-10)16(21)19-17-14(15(18)20)12-6-4-2-3-5-7-13(12)23-17/h8-9H,2-7H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide?
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide is sourced from PubChem (CID 887189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).