2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C18H22N4O3S3 — CID 18286297

IUPAC2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccc(S(N)(=O)=O)s3)c(C)c12
InChIInChI=1S/C18H22N4O3S3/c1-9-13-10(2)21-17(18(3,4)5)22-16(13)27-14(9)15(23)20-8-11-6-7-12(26-11)28(19,24)25/h6-7H,8H2,1-5H3,(H,20,23)(H2,19,24,25)
InChIKeyRQBFYSIOQOOAMY-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.24
Rot. Bonds4

About 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 18286297) has the molecular formula C18H22N4O3S3 and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID18286297
Molecular FormulaC18H22N4O3S3
Molecular Weight438.60 g/mol
Exact Mass438.09
IUPAC Name2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccc(S(N)(=O)=O)s3)c(C)c12
InChIInChI=1S/C18H22N4O3S3/c1-9-13-10(2)21-17(18(3,4)5)22-16(13)27-14(9)15(23)20-8-11-6-7-12(26-11)28(19,24)25/h6-7H,8H2,1-5H3,(H,20,23)(H2,19,24,25)
InChIKeyRQBFYSIOQOOAMY-UHFFFAOYSA-N
XLogP3.24
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 18286297) is 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccc(S(N)(=O)=O)s3)c(C)c12.
What is the InChIKey of 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RQBFYSIOQOOAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S3/c1-9-13-10(2)21-17(18(3,4)5)22-16(13)27-14(9)15(23)20-8-11-6-7-12(26-11)28(19,24)25/h6-7H,8H2,1-5H3,(H,20,23)(H2,19,24,25).
What are the key properties of 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 18286297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).