3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide

C19H15ClN2O2S — CID 34573981

IUPAC3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
SMILESCc1c(NC(=O)/C=C/c2sc3ccccc3c2Cl)cccc1C(N)=O
InChIInChI=1S/C19H15ClN2O2S/c1-11-12(19(21)24)6-4-7-14(11)22-17(23)10-9-16-18(20)13-5-2-3-8-15(13)25-16/h2-10H,1H3,(H2,21,24)(H,22,23)/b10-9+
InChIKeyYCLCSIXDVFSYOT-MDZDMXLPSA-N
MW370.86 g/mol
LogP4.61
Rot. Bonds4

About 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide

3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide (PubChem CID 34573981) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
PubChem CID34573981
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
SMILESCc1c(NC(=O)/C=C/c2sc3ccccc3c2Cl)cccc1C(N)=O
InChIInChI=1S/C19H15ClN2O2S/c1-11-12(19(21)24)6-4-7-14(11)22-17(23)10-9-16-18(20)13-5-2-3-8-15(13)25-16/h2-10H,1H3,(H2,21,24)(H,22,23)/b10-9+
InChIKeyYCLCSIXDVFSYOT-MDZDMXLPSA-N
XLogP4.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7668024
ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557659
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
CID 78823169
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide
CID 98915049
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 18275311
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
3-[(2-chloroacetyl)amino]-2-methylbenzamide
CID 43698457
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
CID 71942819
[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032019

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide?
The IUPAC name of 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide (CID 34573981) is 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide?
The canonical SMILES for 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide is Cc1c(NC(=O)/C=C/c2sc3ccccc3c2Cl)cccc1C(N)=O.
What is the InChIKey of 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide?
The InChIKey is YCLCSIXDVFSYOT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-11-12(19(21)24)6-4-7-14(11)22-17(23)10-9-16-18(20)13-5-2-3-8-15(13)25-16/h2-10H,1H3,(H2,21,24)(H,22,23)/b10-9+.
What are the key properties of 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide?
3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide has a molecular weight of 370.86 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 34573981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).