1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C16H17NOS2 — CID 170149802

IUPAC1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C/C(=C2/C=CSC2C)c2cc(C)sc2C1
InChIInChI=1S/C16H17NOS2/c1-4-16(18)17-8-14(12-5-6-19-11(12)3)13-7-10(2)20-15(13)9-17/h4-7,11H,1,8-9H2,2-3H3/b14-12+
InChIKeyOIZUTOPHCDHLBE-WYMLVPIESA-N
MW303.45 g/mol
LogP3.99
Rot. Bonds1

About 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149802) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID170149802
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C/C(=C2/C=CSC2C)c2cc(C)sc2C1
InChIInChI=1S/C16H17NOS2/c1-4-16(18)17-8-14(12-5-6-19-11(12)3)13-7-10(2)20-15(13)9-17/h4-7,11H,1,8-9H2,2-3H3/b14-12+
InChIKeyOIZUTOPHCDHLBE-WYMLVPIESA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67511313
N,N-diethyl-1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxamide
CID 2838079
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 122392531
4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxamide
CID 16784441
tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl chloride
CID 79887429
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-propylimidazolidine-2,4,5-trione
CID 17455234
N-cyclopentyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
CID 18137963
Cambridge id 6579821
CID 30137476
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutan-1-one
CID 40118713
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-fluorophenyl)methylsulfinyl]ethanone
CID 47022797
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 47064392

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149802) is 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1C/C(=C2/C=CSC2C)c2cc(C)sc2C1.
What is the InChIKey of 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is OIZUTOPHCDHLBE-WYMLVPIESA-N. The full InChI is InChI=1S/C16H17NOS2/c1-4-16(18)17-8-14(12-5-6-19-11(12)3)13-7-10(2)20-15(13)9-17/h4-7,11H,1,8-9H2,2-3H3/b14-12+.
What are the key properties of 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).