1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone

C14H18N2OS — CID 142107248

IUPAC1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone
SMILESC=C(C)C(=C)Nc1sc2c(c1C(C)=O)CCNC2
InChIInChI=1S/C14H18N2OS/c1-8(2)9(3)16-14-13(10(4)17)11-5-6-15-7-12(11)18-14/h15-16H,1,3,5-7H2,2,4H3
InChIKeyYTLKYGUKARQHFV-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.10
Rot. Bonds4

About 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone

1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone (PubChem CID 142107248) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone
PubChem CID142107248
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone
SMILESC=C(C)C(=C)Nc1sc2c(c1C(C)=O)CCNC2
InChIInChI=1S/C14H18N2OS/c1-8(2)9(3)16-14-13(10(4)17)11-5-6-15-7-12(11)18-14/h15-16H,1,3,5-7H2,2,4H3
InChIKeyYTLKYGUKARQHFV-UHFFFAOYSA-N
XLogP3.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 142049270
2-(methylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 70843901
N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
CID 2814699
2-[(3,5-dichlorophenyl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 71080269
methyl 2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 90396396
methyl 2-(1H-pyrazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 43599773
N-(3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-oxoacetamide
CID 156883419
2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 129172274
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)but-3-ynamide
CID 114028602
methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 63283108
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)morpholine-4-carboxamide
CID 78968803
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylsulfonylpropanamide
CID 104520627

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone?
The IUPAC name of 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone (CID 142107248) is 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone is C=C(C)C(=C)Nc1sc2c(c1C(C)=O)CCNC2.
What is the InChIKey of 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone?
The InChIKey is YTLKYGUKARQHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-8(2)9(3)16-14-13(10(4)17)11-5-6-15-7-12(11)18-14/h15-16H,1,3,5-7H2,2,4H3.
What are the key properties of 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone?
1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone has a molecular weight of 262.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone is sourced from PubChem (CID 142107248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).