(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C23H25N5OS3 — CID 2099466

IUPAC(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C23H25N5OS3/c1-13-7-8-16-18(11-13)31-21-19(16)22(25-14(2)24-21)32-23-27-26-20(17-6-4-10-30-17)28(23)12-15-5-3-9-29-15/h4,6,10,13,15H,3,5,7-9,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyQEOWZPJOTJMJCR-DZGCQCFKSA-N
MW483.69 g/mol
LogP5.77
Rot. Bonds5

About (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2099466) has the molecular formula C23H25N5OS3 and a molecular weight of 483.69 g/mol. Its IUPAC name is (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2099466
Molecular FormulaC23H25N5OS3
Molecular Weight483.69 g/mol
Exact Mass483.12
IUPAC Name(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C23H25N5OS3/c1-13-7-8-16-18(11-13)31-21-19(16)22(25-14(2)24-21)32-23-27-26-20(17-6-4-10-30-17)28(23)12-15-5-3-9-29-15/h4,6,10,13,15H,3,5,7-9,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyQEOWZPJOTJMJCR-DZGCQCFKSA-N
XLogP5.77
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112782967
6-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 55317764
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 51285644
4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24679680
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901033
2-[(4-methylphenoxy)methyl]-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55491277
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 4880183
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637

Frequently Asked Questions

What is the IUPAC name of (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2099466) is (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2c3c(sc2n1)C[C@@H](C)CC3.
What is the InChIKey of (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is QEOWZPJOTJMJCR-DZGCQCFKSA-N. The full InChI is InChI=1S/C23H25N5OS3/c1-13-7-8-16-18(11-13)31-21-19(16)22(25-14(2)24-21)32-23-27-26-20(17-6-4-10-30-17)28(23)12-15-5-3-9-29-15/h4,6,10,13,15H,3,5,7-9,11-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 483.69 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2099466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).