7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C20H18ClN5O2S2 — CID 136734057

IUPAC7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc2cc(Cl)ccc12
InChIInChI=1S/C20H18ClN5O2S2/c21-12-5-6-14-15(9-12)22-17(23-19(14)27)11-30-20-25-24-18(16-4-2-8-29-16)26(20)10-13-3-1-7-28-13/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,22,23,27)/t13-/m0/s1
InChIKeyNIMDOESEEMELBV-ZDUSSCGKSA-N
MW459.98 g/mol
LogP4.37
Rot. Bonds6

About 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 136734057) has the molecular formula C20H18ClN5O2S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID136734057
Molecular FormulaC20H18ClN5O2S2
Molecular Weight459.98 g/mol
Exact Mass459.06
IUPAC Name7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc2cc(Cl)ccc12
InChIInChI=1S/C20H18ClN5O2S2/c21-12-5-6-14-15(9-12)22-17(23-19(14)27)11-30-20-25-24-18(16-4-2-8-29-16)26(20)10-13-3-1-7-28-13/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,22,23,27)/t13-/m0/s1
InChIKeyNIMDOESEEMELBV-ZDUSSCGKSA-N
XLogP4.37
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135749196
7-chloro-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729962
2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593621
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135549112
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535
9-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 42894012
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135492112
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
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 17438905
10-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5029688

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 136734057) is 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is NIMDOESEEMELBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN5O2S2/c21-12-5-6-14-15(9-12)22-17(23-19(14)27)11-30-20-25-24-18(16-4-2-8-29-16)26(20)10-13-3-1-7-28-13/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,22,23,27)/t13-/m0/s1.
What are the key properties of 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 459.98 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136734057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).