2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide

C17H20N4O2S2 — CID 174019357

IUPAC2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide
SMILESC=C/C(=C\C)c1cnc(C(=CN)C(=O)NC2SC(C(N)=O)=CC2C)s1
InChIInChI=1S/C17H20N4O2S2/c1-4-10(5-2)13-8-20-17(25-13)11(7-18)15(23)21-16-9(3)6-12(24-16)14(19)22/h4-9,16H,1,18H2,2-3H3,(H2,19,22)(H,21,23)/b10-5+,11-7?
InChIKeyGOKAJSVDZQCUIL-SFFKRVFVSA-N
MW376.51 g/mol
LogP2.23
Rot. Bonds6

About 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide

2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide (PubChem CID 174019357) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound Name2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide
PubChem CID174019357
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide
SMILESC=C/C(=C\C)c1cnc(C(=CN)C(=O)NC2SC(C(N)=O)=CC2C)s1
InChIInChI=1S/C17H20N4O2S2/c1-4-10(5-2)13-8-20-17(25-13)11(7-18)15(23)21-16-9(3)6-12(24-16)14(19)22/h4-9,16H,1,18H2,2-3H3,(H2,19,22)(H,21,23)/b10-5+,11-7?
InChIKeyGOKAJSVDZQCUIL-SFFKRVFVSA-N
XLogP2.23
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-6-[2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1,3-thiazol-5-yl]-N,2-dimethylhepta-2,4,6-trienamide
CID 144304118
(Z)-4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 164547813
(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
CID 170635930
4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019339

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide (CID 174019357) is 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide is C=C/C(=C\C)c1cnc(C(=CN)C(=O)NC2SC(C(N)=O)=CC2C)s1.
What is the InChIKey of 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is GOKAJSVDZQCUIL-SFFKRVFVSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-4-10(5-2)13-8-20-17(25-13)11(7-18)15(23)21-16-9(3)6-12(24-16)14(19)22/h4-9,16H,1,18H2,2-3H3,(H2,19,22)(H,21,23)/b10-5+,11-7?.
What are the key properties of 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide?
2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 376.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 174019357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).