N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H32ClN3O2S — CID 98407008

IUPACN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H32ClN3O2S/c1-14(2)8-9-28-23(30)19-7-6-18(25)12-21(19)27-24(28)31-13-22(29)26-15(3)20-11-16-4-5-17(20)10-16/h6-7,12,14-17,20H,4-5,8-11,13H2,1-3H3,(H,26,29)/t15-,16-,17-,20-/m1/s1
InChIKeyKXUGVRWDUMTELB-WOCWXWTJSA-N
MW462.06 g/mol
LogP5.13
Rot. Bonds8

About N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 98407008) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID98407008
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H32ClN3O2S/c1-14(2)8-9-28-23(30)19-7-6-18(25)12-21(19)27-24(28)31-13-22(29)26-15(3)20-11-16-4-5-17(20)10-16/h6-7,12,14-17,20H,4-5,8-11,13H2,1-3H3,(H,26,29)/t15-,16-,17-,20-/m1/s1
InChIKeyKXUGVRWDUMTELB-WOCWXWTJSA-N
XLogP5.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 42971675
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 42974950
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16542483
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 98514360
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 55523574
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 29337574

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 98407008) is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)CCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is KXUGVRWDUMTELB-WOCWXWTJSA-N. The full InChI is InChI=1S/C24H32ClN3O2S/c1-14(2)8-9-28-23(30)19-7-6-18(25)12-21(19)27-24(28)31-13-22(29)26-15(3)20-11-16-4-5-17(20)10-16/h6-7,12,14-17,20H,4-5,8-11,13H2,1-3H3,(H,26,29)/t15-,16-,17-,20-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 462.06 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 98407008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).