N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide

C17H16N2O4S — CID 831009

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCCC2
InChIInChI=1S/C17H16N2O4S/c18-15(20)14-10-3-1-2-4-13(10)24-17(14)19-16(21)9-5-6-11-12(7-9)23-8-22-11/h5-7H,1-4,8H2,(H2,18,20)(H,19,21)
InChIKeyMBACYXWIPQUEBZ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.71
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 831009) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID831009
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCCC2
InChIInChI=1S/C17H16N2O4S/c18-15(20)14-10-3-1-2-4-13(10)24-17(14)19-16(21)9-5-6-11-12(7-9)23-8-22-11/h5-7H,1-4,8H2,(H2,18,20)(H,19,21)
InChIKeyMBACYXWIPQUEBZ-UHFFFAOYSA-N
XLogP2.71
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide (CID 831009) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide is NC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is MBACYXWIPQUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c18-15(20)14-10-3-1-2-4-13(10)24-17(14)19-16(21)9-5-6-11-12(7-9)23-8-22-11/h5-7H,1-4,8H2,(H2,18,20)(H,19,21).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 831009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).