methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate

C19H22ClN7O3S — CID 87324143

IUPACmethyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2ccc(SCCC(=O)OC)cc21
InChIInChI=1S/C19H22ClN7O3S/c1-3-27-12-8-10(31-7-6-14(28)30-2)4-5-11(12)24-13(27)9-23-19(29)15-17(21)26-18(22)16(20)25-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,23,29)(H4,21,22,26)
InChIKeyRLVWHIOPEOELFA-UHFFFAOYSA-N
MW463.95 g/mol
LogP2.25
Rot. Bonds8

About methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate

methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate (PubChem CID 87324143) has the molecular formula C19H22ClN7O3S and a molecular weight of 463.95 g/mol. Its IUPAC name is methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate
PubChem CID87324143
Molecular FormulaC19H22ClN7O3S
Molecular Weight463.95 g/mol
Exact Mass463.12
IUPAC Namemethyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2ccc(SCCC(=O)OC)cc21
InChIInChI=1S/C19H22ClN7O3S/c1-3-27-12-8-10(31-7-6-14(28)30-2)4-5-11(12)24-13(27)9-23-19(29)15-17(21)26-18(22)16(20)25-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,23,29)(H4,21,22,26)
InChIKeyRLVWHIOPEOELFA-UHFFFAOYSA-N
XLogP2.25
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate (CID 87324143) is methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2ccc(SCCC(=O)OC)cc21.
What is the InChIKey of methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate?
The InChIKey is RLVWHIOPEOELFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O3S/c1-3-27-12-8-10(31-7-6-14(28)30-2)4-5-11(12)24-13(27)9-23-19(29)15-17(21)26-18(22)16(20)25-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,23,29)(H4,21,22,26).
What are the key properties of methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate?
methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate has a molecular weight of 463.95 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate is sourced from PubChem (CID 87324143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).