2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide

C14H14N4O4S3 — CID 175756862

IUPAC2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide
SMILESNS(=O)(=O)c1cc2c(=O)n(Cc3nc4c(s3)CCCC4)c(=O)[nH]c2s1
InChIInChI=1S/C14H14N4O4S3/c15-25(21,22)11-5-7-12(24-11)17-14(20)18(13(7)19)6-10-16-8-3-1-2-4-9(8)23-10/h5H,1-4,6H2,(H,17,20)(H2,15,21,22)
InChIKeyPAVGIPIJUGLLIV-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.78
Rot. Bonds3

About 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide

2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 175756862) has the molecular formula C14H14N4O4S3 and a molecular weight of 398.49 g/mol. Its IUPAC name is 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

Compound Name2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide
PubChem CID175756862
Molecular FormulaC14H14N4O4S3
Molecular Weight398.49 g/mol
Exact Mass398.02
IUPAC Name2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide
SMILESNS(=O)(=O)c1cc2c(=O)n(Cc3nc4c(s3)CCCC4)c(=O)[nH]c2s1
InChIInChI=1S/C14H14N4O4S3/c15-25(21,22)11-5-7-12(24-11)17-14(20)18(13(7)19)6-10-16-8-3-1-2-4-9(8)23-10/h5H,1-4,6H2,(H,17,20)(H2,15,21,22)
InChIKeyPAVGIPIJUGLLIV-UHFFFAOYSA-N
XLogP0.78
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide with MolForge

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Related Compounds

[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid
CID 170309073
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
3-[[4-(aminomethyl)phenyl]methyl]-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342140
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride
CID 47000761
(1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate
CID 175472582
(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 155910366
4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168663252
2-[(4-cyclopropylidenepiperidin-1-yl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 121184287
N-[2-(4-sulfamoylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388591
1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899420
6-chloro-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-2,4-dione
CID 113404599
2-[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914596

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide?
The IUPAC name of 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide (CID 175756862) is 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide.
What is the SMILES notation for 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide?
The canonical SMILES for 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide is NS(=O)(=O)c1cc2c(=O)n(Cc3nc4c(s3)CCCC4)c(=O)[nH]c2s1.
What is the InChIKey of 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide?
The InChIKey is PAVGIPIJUGLLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S3/c15-25(21,22)11-5-7-12(24-11)17-14(20)18(13(7)19)6-10-16-8-3-1-2-4-9(8)23-10/h5H,1-4,6H2,(H,17,20)(H2,15,21,22).
What are the key properties of 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide?
2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 398.49 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-thieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 175756862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).