N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

C20H20N2O3S — CID 66944066

IUPACN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCC(CO)C2
InChIInChI=1S/C20H20N2O3S/c1-25-17-5-3-2-4-14(17)7-9-19(24)22-20-16(11-21)15-8-6-13(12-23)10-18(15)26-20/h2-5,7,9,13,23H,6,8,10,12H2,1H3,(H,22,24)
InChIKeyCSYNBPGXDFJBMC-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.38
Rot. Bonds5

About N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 66944066) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID66944066
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCC(CO)C2
InChIInChI=1S/C20H20N2O3S/c1-25-17-5-3-2-4-14(17)7-9-19(24)22-20-16(11-21)15-8-6-13(12-23)10-18(15)26-20/h2-5,7,9,13,23H,6,8,10,12H2,1H3,(H,22,24)
InChIKeyCSYNBPGXDFJBMC-UHFFFAOYSA-N
XLogP3.38
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 58152201
[3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 58152473
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 68611951
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
(E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 6297972
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
CID 66942424
pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306446
pyridin-2-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306343
N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 68609631
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3524283
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 66944185
3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3596266

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 66944066) is N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCC(CO)C2.
What is the InChIKey of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is CSYNBPGXDFJBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-25-17-5-3-2-4-14(17)7-9-19(24)22-20-16(11-21)15-8-6-13(12-23)10-18(15)26-20/h2-5,7,9,13,23H,6,8,10,12H2,1H3,(H,22,24).
What are the key properties of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 368.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 66944066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).