N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide

C19H18ClN5O3S2 — CID 50785602

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12
InChIInChI=1S/C19H18ClN5O3S2/c1-3-7-24-17(27)16-13(6-8-29-16)25-18(24)22-23-19(25)30-10-15(26)21-11-4-5-14(28-2)12(20)9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H,21,26)
InChIKeyCZYOOHKGPJHASK-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.91
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide (PubChem CID 50785602) has the molecular formula C19H18ClN5O3S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide
PubChem CID50785602
Molecular FormulaC19H18ClN5O3S2
Molecular Weight463.97 g/mol
Exact Mass463.05
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12
InChIInChI=1S/C19H18ClN5O3S2/c1-3-7-24-17(27)16-13(6-8-29-16)25-18(24)22-23-19(25)30-10-15(26)21-11-4-5-14(28-2)12(20)9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H,21,26)
InChIKeyCZYOOHKGPJHASK-UHFFFAOYSA-N
XLogP3.91
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50785725
N-(4-methoxyphenyl)-2-[[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785757
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 50785865
methyl 4-[[2-[[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetyl]amino]benzoate
CID 50785663
N-(4-ethoxyphenyl)-2-[[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785685
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242
3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 50761740
N-(3-chloro-4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904680
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 50785784
N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493521
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2111208
N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072040

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide (CID 50785602) is N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide is CCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide?
The InChIKey is CZYOOHKGPJHASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S2/c1-3-7-24-17(27)16-13(6-8-29-16)25-18(24)22-23-19(25)30-10-15(26)21-11-4-5-14(28-2)12(20)9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H,21,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide has a molecular weight of 463.97 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide is sourced from PubChem (CID 50785602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).