2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline

C14H8Cl2N2S — CID 145186577

IUPAC2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline
SMILESClc1nc(Cl)c2c(n1)C1Sc3ccccc3C1C=C2
InChIInChI=1S/C14H8Cl2N2S/c15-13-9-6-5-8-7-3-1-2-4-10(7)19-12(8)11(9)17-14(16)18-13/h1-6,8,12H
InChIKeyDPEHCYBCXRZXQH-UHFFFAOYSA-N
MW307.21 g/mol
LogP4.74
Rot. Bonds

About 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline

2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline (PubChem CID 145186577) has the molecular formula C14H8Cl2N2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline.

Molecular Properties

Compound Name2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline
PubChem CID145186577
Molecular FormulaC14H8Cl2N2S
Molecular Weight307.21 g/mol
Exact Mass305.98
IUPAC Name2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline
SMILESClc1nc(Cl)c2c(n1)C1Sc3ccccc3C1C=C2
InChIInChI=1S/C14H8Cl2N2S/c15-13-9-6-5-8-7-3-1-2-4-10(7)19-12(8)11(9)17-14(16)18-13/h1-6,8,12H
InChIKeyDPEHCYBCXRZXQH-UHFFFAOYSA-N
XLogP4.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline?
The IUPAC name of 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline (CID 145186577) is 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline.
What is the SMILES notation for 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline?
The canonical SMILES for 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline is Clc1nc(Cl)c2c(n1)C1Sc3ccccc3C1C=C2.
What is the InChIKey of 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline?
The InChIKey is DPEHCYBCXRZXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2S/c15-13-9-6-5-8-7-3-1-2-4-10(7)19-12(8)11(9)17-14(16)18-13/h1-6,8,12H.
What are the key properties of 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline?
2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline has a molecular weight of 307.21 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6a,11a-dihydro-[1]benzothiolo[3,2-h]quinazoline is sourced from PubChem (CID 145186577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).