benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate

C17H11ClN2O2S — CID 21332187

IUPACbenzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate
SMILESN#Cc1sc2cc(NC(=O)OCc3ccccc3)ccc2c1Cl
InChIInChI=1S/C17H11ClN2O2S/c18-16-13-7-6-12(8-14(13)23-15(16)9-19)20-17(21)22-10-11-4-2-1-3-5-11/h1-8H,10H2,(H,20,21)
InChIKeyVEIKTVAENSWMPB-UHFFFAOYSA-N
MW342.81 g/mol
LogP5.18
Rot. Bonds3

About benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate

benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate (PubChem CID 21332187) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate
PubChem CID21332187
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Namebenzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate
SMILESN#Cc1sc2cc(NC(=O)OCc3ccccc3)ccc2c1Cl
InChIInChI=1S/C17H11ClN2O2S/c18-16-13-7-6-12(8-14(13)23-15(16)9-19)20-17(21)22-10-11-4-2-1-3-5-11/h1-8H,10H2,(H,20,21)
InChIKeyVEIKTVAENSWMPB-UHFFFAOYSA-N
XLogP5.18
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4935649
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CID 131116637
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CID 69003019
2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
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benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(1,3-benzoxazol-6-yl)carbamate
CID 110728886
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116
6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid
CID 154164204
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]carbamate
CID 25157579

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate?
The IUPAC name of benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate (CID 21332187) is benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate.
What is the SMILES notation for benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate?
The canonical SMILES for benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate is N#Cc1sc2cc(NC(=O)OCc3ccccc3)ccc2c1Cl.
What is the InChIKey of benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate?
The InChIKey is VEIKTVAENSWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-16-13-7-6-12(8-14(13)23-15(16)9-19)20-17(21)22-10-11-4-2-1-3-5-11/h1-8H,10H2,(H,20,21).
What are the key properties of benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate?
benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate has a molecular weight of 342.81 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate is sourced from PubChem (CID 21332187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).