N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide

C16H14BrN3O2S2 — CID 71076411

IUPACN-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(NC(=O)c2csc3c(SC)ncnc23)cc(C)c1Br
InChIInChI=1S/C16H14BrN3O2S2/c1-8-4-9(5-11(22-2)12(8)17)20-15(21)10-6-24-14-13(10)18-7-19-16(14)23-3/h4-7H,1-3H3,(H,20,21)
InChIKeyYDCCTVJJPPSVNY-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.75
Rot. Bonds4

About N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide

N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71076411) has the molecular formula C16H14BrN3O2S2 and a molecular weight of 424.35 g/mol. Its IUPAC name is N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71076411
Molecular FormulaC16H14BrN3O2S2
Molecular Weight424.35 g/mol
Exact Mass422.97
IUPAC NameN-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(NC(=O)c2csc3c(SC)ncnc23)cc(C)c1Br
InChIInChI=1S/C16H14BrN3O2S2/c1-8-4-9(5-11(22-2)12(8)17)20-15(21)10-6-24-14-13(10)18-7-19-16(14)23-3/h4-7H,1-3H3,(H,20,21)
InChIKeyYDCCTVJJPPSVNY-UHFFFAOYSA-N
XLogP4.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-[(S)-methylsulfinyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 124567158
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252842
2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 117087526
N-(4-chloro-3-cyano-5-methoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 140601618
2-amino-N-(3,4-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 130350451
N-(3,4-dimethylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 842703
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252891
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252804
N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89256358
2-bromo-N-(3,5-dimethylphenyl)-3,4,5-trimethoxybenzamide
CID 19171551
1-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903
N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 134540259

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide (CID 71076411) is N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(NC(=O)c2csc3c(SC)ncnc23)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YDCCTVJJPPSVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S2/c1-8-4-9(5-11(22-2)12(8)17)20-15(21)10-6-24-14-13(10)18-7-19-16(14)23-3/h4-7H,1-3H3,(H,20,21).
What are the key properties of N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide?
N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 424.35 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxy-5-methylphenyl)-4-methylsulfanylthieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71076411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).