[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium

C17H18ClN4O3S+ — CID 135770907

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H17ClN4O3S/c1-22(8-14-19-11-5-6-26-16(11)17(24)21-14)9-15(23)20-12-7-10(18)3-4-13(12)25-2/h3-7H,8-9H2,1-2H3,(H,20,23)(H,19,21,24)/p+1
InChIKeyFUGUOSOGTJHVCO-UHFFFAOYSA-O
MW393.88 g/mol
LogP1.30
Rot. Bonds6

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 135770907) has the molecular formula C17H18ClN4O3S+ and a molecular weight of 393.88 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium
PubChem CID135770907
Molecular FormulaC17H18ClN4O3S+
Molecular Weight393.88 g/mol
Exact Mass393.08
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H17ClN4O3S/c1-22(8-14-19-11-5-6-26-16(11)17(24)21-14)9-15(23)20-12-7-10(18)3-4-13(12)25-2/h3-7H,8-9H2,1-2H3,(H,20,23)(H,19,21,24)/p+1
InChIKeyFUGUOSOGTJHVCO-UHFFFAOYSA-O
XLogP1.30
TPSA88.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9222357
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135724954
(5-chloro-2-methoxyphenyl)methyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9136454
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 46922541
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2-cyanophenyl)methyl]-methylazanium
CID 8793980
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698887
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 7830809
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11921034
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433704

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium (CID 135770907) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium is COc1ccc(Cl)cc1NC(=O)C[NH+](C)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is FUGUOSOGTJHVCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClN4O3S/c1-22(8-14-19-11-5-6-26-16(11)17(24)21-14)9-15(23)20-12-7-10(18)3-4-13(12)25-2/h3-7H,8-9H2,1-2H3,(H,20,23)(H,19,21,24)/p+1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 393.88 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 135770907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).