5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C18H20N4O2S2 — CID 139934869

IUPAC5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2nc(SC)nc(-c3cccc(O)c3)c2c1N
InChIInChI=1S/C18H20N4O2S2/c1-3-4-8-20-16(24)15-13(19)12-14(10-6-5-7-11(23)9-10)21-18(25-2)22-17(12)26-15/h5-7,9,23H,3-4,8,19H2,1-2H3,(H,20,24)
InChIKeyJFGPQFKSKUXVJC-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.90
Rot. Bonds6

About 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 139934869) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID139934869
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2nc(SC)nc(-c3cccc(O)c3)c2c1N
InChIInChI=1S/C18H20N4O2S2/c1-3-4-8-20-16(24)15-13(19)12-14(10-6-5-7-11(23)9-10)21-18(25-2)22-17(12)26-15/h5-7,9,23H,3-4,8,19H2,1-2H3,(H,20,24)
InChIKeyJFGPQFKSKUXVJC-UHFFFAOYSA-N
XLogP3.90
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69041314
ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22597653
5-amino-N-ethyl-4-(3-methoxyphenyl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 139934875
5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 174397532
cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22597600
4-amino-3-(3-fluorophenyl)-N-pentyl-1,2-thiazole-5-carboxamide
CID 52906064
5-amino-4-(5-ethoxy-3-pyridinyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69237646
3-amino-N-(2-aminoethyl)-4-methyl-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 102267908
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
5-amino-N-methyl-2-(methylamino)-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24738165
2-[[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl-dimethylazanium
CID 7349473

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 139934869) is 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is CCCCNC(=O)c1sc2nc(SC)nc(-c3cccc(O)c3)c2c1N.
What is the InChIKey of 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JFGPQFKSKUXVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-3-4-8-20-16(24)15-13(19)12-14(10-6-5-7-11(23)9-10)21-18(25-2)22-17(12)26-15/h5-7,9,23H,3-4,8,19H2,1-2H3,(H,20,24).
What are the key properties of 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 388.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 139934869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).