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

C19H18ClN5O3S — CID 15988394

IUPACN-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12
InChIInChI=1S/C19H18ClN5O3S/c1-3-24-18(27)17-13(8-9-29-17)25-15(22-23-19(24)25)6-7-16(26)21-11-4-5-14(28-2)12(20)10-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,26)
InChIKeyWEISGVVCTSQIDY-UHFFFAOYSA-N
MW431.91 g/mol
LogP3.36
Rot. Bonds6

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

N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (PubChem CID 15988394) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
PubChem CID15988394
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12
InChIInChI=1S/C19H18ClN5O3S/c1-3-24-18(27)17-13(8-9-29-17)25-15(22-23-19(24)25)6-7-16(26)21-11-4-5-14(28-2)12(20)10-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,26)
InChIKeyWEISGVVCTSQIDY-UHFFFAOYSA-N
XLogP3.36
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (CID 15988394) is N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is CCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The InChIKey is WEISGVVCTSQIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-3-24-18(27)17-13(8-9-29-17)25-15(22-23-19(24)25)6-7-16(26)21-11-4-5-14(28-2)12(20)10-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide has a molecular weight of 431.91 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is sourced from PubChem (CID 15988394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).