N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide

C21H21ClN4O2S — CID 2012194

IUPACN-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C21H21ClN4O2S/c1-2-26-20(28)16-11-13-5-3-4-6-17(13)24-19(16)25-21(26)29-12-18(27)23-15-9-7-14(22)8-10-15/h7-11H,2-6,12H2,1H3,(H,23,27)
InChIKeySFXVZNHMVKVIOO-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.07
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide (PubChem CID 2012194) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
PubChem CID2012194
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C21H21ClN4O2S/c1-2-26-20(28)16-11-13-5-3-4-6-17(13)24-19(16)25-21(26)29-12-18(27)23-15-9-7-14(22)8-10-15/h7-11H,2-6,12H2,1H3,(H,23,27)
InChIKeySFXVZNHMVKVIOO-UHFFFAOYSA-N
XLogP4.07
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide (CID 2012194) is N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide?
The InChIKey is SFXVZNHMVKVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-2-26-20(28)16-11-13-5-3-4-6-17(13)24-19(16)25-21(26)29-12-18(27)23-15-9-7-14(22)8-10-15/h7-11H,2-6,12H2,1H3,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide has a molecular weight of 428.95 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2012194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).