2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C18H17N5O2S3 — CID 110502958

IUPAC2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2nc(-c3cccs3)cs2)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C18H17N5O2S3/c1-9-13-15(24)20-12(7-23(2)3)21-17(13)28-14(9)16(25)22-18-19-10(8-27-18)11-5-4-6-26-11/h4-6,8H,7H2,1-3H3,(H,19,22,25)(H,20,21,24)
InChIKeyKLLQUMRKAXCEPY-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.79
Rot. Bonds5

About 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110502958) has the molecular formula C18H17N5O2S3 and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110502958
Molecular FormulaC18H17N5O2S3
Molecular Weight431.57 g/mol
Exact Mass431.05
IUPAC Name2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2nc(-c3cccs3)cs2)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C18H17N5O2S3/c1-9-13-15(24)20-12(7-23(2)3)21-17(13)28-14(9)16(25)22-18-19-10(8-27-18)11-5-4-6-26-11/h4-6,8H,7H2,1-3H3,(H,19,22,25)(H,20,21,24)
InChIKeyKLLQUMRKAXCEPY-UHFFFAOYSA-N
XLogP3.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110503019
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502934
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502938
2-cyclopropyl-4,5-dimethyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 55537025
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500154
N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500120
N-(3,5-dimethoxyphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500137
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4786645
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
CID 110496653
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid
CID 110496717
ethyl 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 110503013

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 110502958) is 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2nc(-c3cccs3)cs2)sc2nc(CN(C)C)[nH]c(=O)c12.
What is the InChIKey of 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KLLQUMRKAXCEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S3/c1-9-13-15(24)20-12(7-23(2)3)21-17(13)28-14(9)16(25)22-18-19-10(8-27-18)11-5-4-6-26-11/h4-6,8H,7H2,1-3H3,(H,19,22,25)(H,20,21,24).
What are the key properties of 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 431.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110502958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).