2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide

C23H26ClN3O2S — CID 2088054

IUPAC2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C
InChIInChI=1S/C23H26ClN3O2S/c1-15(2)27(16(3)4)21(28)14-30-23-25-20-12-18(24)10-11-19(20)22(29)26(23)13-17-8-6-5-7-9-17/h5-12,15-16H,13-14H2,1-4H3
InChIKeyDXTADVUDADEFMK-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.84
Rot. Bonds7

About 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide

2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide (PubChem CID 2088054) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
PubChem CID2088054
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C
InChIInChI=1S/C23H26ClN3O2S/c1-15(2)27(16(3)4)21(28)14-30-23-25-20-12-18(24)10-11-19(20)22(29)26(23)13-17-8-6-5-7-9-17/h5-12,15-16H,13-14H2,1-4H3
InChIKeyDXTADVUDADEFMK-UHFFFAOYSA-N
XLogP4.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide (CID 2088054) is 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C.
What is the InChIKey of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
The InChIKey is DXTADVUDADEFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-15(2)27(16(3)4)21(28)14-30-23-25-20-12-18(24)10-11-19(20)22(29)26(23)13-17-8-6-5-7-9-17/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide has a molecular weight of 444.00 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 2088054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).