(3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide

C18H19ClN2O2S2 — CID 27126415

IUPAC(3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Sc2nc3c(c(-c4ccc(Cl)cc4)n2)CCCC3)C1
InChIInChI=1S/C18H19ClN2O2S2/c19-13-7-5-12(6-8-13)17-15-3-1-2-4-16(15)20-18(21-17)24-14-9-10-25(22,23)11-14/h5-8,14H,1-4,9-11H2/t14-/m0/s1
InChIKeyIVWYSMQZMJFADN-AWEZNQCLSA-N
MW394.95 g/mol
LogP3.95
Rot. Bonds3

About (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide

(3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide (PubChem CID 27126415) has the molecular formula C18H19ClN2O2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide
PubChem CID27126415
Molecular FormulaC18H19ClN2O2S2
Molecular Weight394.95 g/mol
Exact Mass394.06
IUPAC Name(3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Sc2nc3c(c(-c4ccc(Cl)cc4)n2)CCCC3)C1
InChIInChI=1S/C18H19ClN2O2S2/c19-13-7-5-12(6-8-13)17-15-3-1-2-4-16(15)20-18(21-17)24-14-9-10-25(22,23)11-14/h5-8,14H,1-4,9-11H2/t14-/m0/s1
InChIKeyIVWYSMQZMJFADN-AWEZNQCLSA-N
XLogP3.95
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide (CID 27126415) is (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](Sc2nc3c(c(-c4ccc(Cl)cc4)n2)CCCC3)C1.
What is the InChIKey of (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide?
The InChIKey is IVWYSMQZMJFADN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN2O2S2/c19-13-7-5-12(6-8-13)17-15-3-1-2-4-16(15)20-18(21-17)24-14-9-10-25(22,23)11-14/h5-8,14H,1-4,9-11H2/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide?
(3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide has a molecular weight of 394.95 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 27126415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).