6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C16H16ClNO3S — CID 137369581

IUPAC6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1Cl)CCc1cc(C(=O)NCCO)sc1-2
InChIInChI=1S/C16H16ClNO3S/c1-21-12-5-4-11-10(14(12)17)3-2-9-8-13(22-15(9)11)16(20)18-6-7-19/h4-5,8,19H,2-3,6-7H2,1H3,(H,18,20)
InChIKeySTYGNSCPFGHBJK-UHFFFAOYSA-N
MW337.83 g/mol
LogP2.90
Rot. Bonds4

About 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 137369581) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID137369581
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1Cl)CCc1cc(C(=O)NCCO)sc1-2
InChIInChI=1S/C16H16ClNO3S/c1-21-12-5-4-11-10(14(12)17)3-2-9-8-13(22-15(9)11)16(20)18-6-7-19/h4-5,8,19H,2-3,6-7H2,1H3,(H,18,20)
InChIKeySTYGNSCPFGHBJK-UHFFFAOYSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 137370289
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 25393836
7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
8-methoxy-N-(3-phenylpropyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46082980
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
7-chloro-N-(5-chloro-2-methoxyphenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602775
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963479
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963426
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 137369581) is 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is COc1ccc2c(c1Cl)CCc1cc(C(=O)NCCO)sc1-2.
What is the InChIKey of 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is STYGNSCPFGHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-21-12-5-4-11-10(14(12)17)3-2-9-8-13(22-15(9)11)16(20)18-6-7-19/h4-5,8,19H,2-3,6-7H2,1H3,(H,18,20).
What are the key properties of 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 337.83 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 137369581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).