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

C21H21N3O3S2 — CID 1069075

IUPACN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C21H21N3O3S2/c1-26-16-9-7-13(11-17(16)27-2)8-10-19(25)23-21(28)24-20-15(12-22)14-5-3-4-6-18(14)29-20/h7-11H,3-6H2,1-2H3,(H2,23,24,25,28)
InChIKeyUJFCSWMLTAAESH-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.04
Rot. Bonds5

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

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 1069075) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID1069075
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C21H21N3O3S2/c1-26-16-9-7-13(11-17(16)27-2)8-10-19(25)23-21(28)24-20-15(12-22)14-5-3-4-6-18(14)29-20/h7-11H,3-6H2,1-2H3,(H2,23,24,25,28)
InChIKeyUJFCSWMLTAAESH-UHFFFAOYSA-N
XLogP4.04
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
(Z)-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 92903820
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3524283
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3649259
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6121994
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
CID 4511123
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 5435538

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 1069075) is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1OC.
What is the InChIKey of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is UJFCSWMLTAAESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-26-16-9-7-13(11-17(16)27-2)8-10-19(25)23-21(28)24-20-15(12-22)14-5-3-4-6-18(14)29-20/h7-11H,3-6H2,1-2H3,(H2,23,24,25,28).
What are the key properties of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 427.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1069075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).