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

C18H20N4O2S2 — CID 11531195

IUPAC5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(O)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C18H20N4O2S2/c1-18(2,3)22-15(24)14-12(19)11-13(9-6-5-7-10(23)8-9)20-17(25-4)21-16(11)26-14/h5-8,23H,19H2,1-4H3,(H,22,24)
InChIKeyKORCEMCZKYMFIO-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.90
Rot. Bonds3

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

5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11531195) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11531195
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(O)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C18H20N4O2S2/c1-18(2,3)22-15(24)14-12(19)11-13(9-6-5-7-10(23)8-9)20-17(25-4)21-16(11)26-14/h5-8,23H,19H2,1-4H3,(H,22,24)
InChIKeyKORCEMCZKYMFIO-UHFFFAOYSA-N
XLogP3.90
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 11531195) is 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is CSc1nc(-c2cccc(O)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1.
What is the InChIKey of 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KORCEMCZKYMFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-18(2,3)22-15(24)14-12(19)11-13(9-6-5-7-10(23)8-9)20-17(25-4)21-16(11)26-14/h5-8,23H,19H2,1-4H3,(H,22,24).
What are the key properties of 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-tert-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, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-tert-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11531195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).