N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C20H22N2O4S — CID 50812431

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1cc2c(cc1C(=O)Nc1sc3c(c1C(N)=O)CCCC3)OCCCO2
InChIInChI=1S/C20H22N2O4S/c1-11-9-14-15(26-8-4-7-25-14)10-13(11)19(24)22-20-17(18(21)23)12-5-2-3-6-16(12)27-20/h9-10H,2-8H2,1H3,(H2,21,23)(H,22,24)
InChIKeyJJYHCSIXGAGBAL-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.45
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 50812431) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID50812431
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1cc2c(cc1C(=O)Nc1sc3c(c1C(N)=O)CCCC3)OCCCO2
InChIInChI=1S/C20H22N2O4S/c1-11-9-14-15(26-8-4-7-25-14)10-13(11)19(24)22-20-17(18(21)23)12-5-2-3-6-16(12)27-20/h9-10H,2-8H2,1H3,(H2,21,23)(H,22,24)
InChIKeyJJYHCSIXGAGBAL-UHFFFAOYSA-N
XLogP3.45
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.45
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)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 50812431) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1cc2c(cc1C(=O)Nc1sc3c(c1C(N)=O)CCCC3)OCCCO2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is JJYHCSIXGAGBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-11-9-14-15(26-8-4-7-25-14)10-13(11)19(24)22-20-17(18(21)23)12-5-2-3-6-16(12)27-20/h9-10H,2-8H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.45, 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)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 50812431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).