N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H22ClN3O2S2 — CID 3503858

IUPACN-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H22ClN3O2S2/c1-3-14(2)25-19(28)13-30-23-26-20-16-9-5-7-11-18(16)31-21(20)22(29)27(23)12-15-8-4-6-10-17(15)24/h4-11,14H,3,12-13H2,1-2H3,(H,25,28)
InChIKeyRLDKNBKBTXROLE-UHFFFAOYSA-N
MW472.04 g/mol
LogP5.32
Rot. Bonds7

About N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3503858) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3503858
Molecular FormulaC23H22ClN3O2S2
Molecular Weight472.04 g/mol
Exact Mass471.08
IUPAC NameN-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H22ClN3O2S2/c1-3-14(2)25-19(28)13-30-23-26-20-16-9-5-7-11-18(16)31-21(20)22(29)27(23)12-15-8-4-6-10-17(15)24/h4-11,14H,3,12-13H2,1-2H3,(H,25,28)
InChIKeyRLDKNBKBTXROLE-UHFFFAOYSA-N
XLogP5.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.04
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide 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 N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3503858) is N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is RLDKNBKBTXROLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c1-3-14(2)25-19(28)13-30-23-26-20-16-9-5-7-11-18(16)31-21(20)22(29)27(23)12-15-8-4-6-10-17(15)24/h4-11,14H,3,12-13H2,1-2H3,(H,25,28).
What are the key properties of N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 472.04 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3503858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).