N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide

C15H16N4O4S3 — CID 171663925

IUPACN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide
SMILESCc1ncc(CN2C(=O)N=C3SC(S(=O)(=O)NC4(C)CC4)=CC3C2=O)s1
InChIInChI=1S/C15H16N4O4S3/c1-8-16-6-9(24-8)7-19-13(20)10-5-11(25-12(10)17-14(19)21)26(22,23)18-15(2)3-4-15/h5-6,10,18H,3-4,7H2,1-2H3
InChIKeyLHHSLEYUFIPLCE-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.99
Rot. Bonds5

About N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 171663925) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide
PubChem CID171663925
Molecular FormulaC15H16N4O4S3
Molecular Weight412.52 g/mol
Exact Mass412.03
IUPAC NameN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide
SMILESCc1ncc(CN2C(=O)N=C3SC(S(=O)(=O)NC4(C)CC4)=CC3C2=O)s1
InChIInChI=1S/C15H16N4O4S3/c1-8-16-6-9(24-8)7-19-13(20)10-5-11(25-12(10)17-14(19)21)26(22,23)18-15(2)3-4-15/h5-6,10,18H,3-4,7H2,1-2H3
InChIKeyLHHSLEYUFIPLCE-UHFFFAOYSA-N
XLogP1.99
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide (CID 171663925) is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide is Cc1ncc(CN2C(=O)N=C3SC(S(=O)(=O)NC4(C)CC4)=CC3C2=O)s1.
What is the InChIKey of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide?
The InChIKey is LHHSLEYUFIPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c1-8-16-6-9(24-8)7-19-13(20)10-5-11(25-12(10)17-14(19)21)26(22,23)18-15(2)3-4-15/h5-6,10,18H,3-4,7H2,1-2H3.
What are the key properties of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide?
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 412.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 171663925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).