N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene

C26H25Cl2N3O3S — CID 142381524

IUPACN-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene
SMILESC=CC.COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC=O)cc3s2)c1Cl
InChIInChI=1S/C23H19Cl2N3O3S.C3H6/c1-12-5-4-6-14(27-11-29)23(12)28-19-9-17-13(10-26-19)7-18(32-17)20-21(24)15(30-2)8-16(31-3)22(20)25;1-3-2/h4-11H,1-3H3,(H,26,28)(H,27,29);3H,1H2,2H3
InChIKeyCJWDBDGFEZXJQD-UHFFFAOYSA-N
MW530.48 g/mol
LogP8.10
Rot. Bonds7

About N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene (PubChem CID 142381524) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene
PubChem CID142381524
Molecular FormulaC26H25Cl2N3O3S
Molecular Weight530.48 g/mol
Exact Mass529.10
IUPAC NameN-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene
SMILESC=CC.COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC=O)cc3s2)c1Cl
InChIInChI=1S/C23H19Cl2N3O3S.C3H6/c1-12-5-4-6-14(27-11-29)23(12)28-19-9-17-13(10-26-19)7-18(32-17)20-21(24)15(30-2)8-16(31-3)22(20)25;1-3-2/h4-11H,1-3H3,(H,26,28)(H,27,29);3H,1H2,2H3
InChIKeyCJWDBDGFEZXJQD-UHFFFAOYSA-N
XLogP8.10
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]formamide
CID 139395826
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide
CID 139395764
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide
CID 142381067
2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(ethenylamino)-6-methylanilino]-2,6-naphthyridin-1-yl]amino]ethanol
CID 167095618
1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine
CID 167095624
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide
CID 137289318
1-N-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-methyl-6-(methylamino)phenyl]-2,6-naphthyridine-1,7-diamine
CID 142380892
2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal
CID 142330660
N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide
CID 139395987
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139451130
1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
CID 161436783
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene?
The IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene (CID 142381524) is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene.
What is the SMILES notation for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene?
The canonical SMILES for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene is C=CC.COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC=O)cc3s2)c1Cl.
What is the InChIKey of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene?
The InChIKey is CJWDBDGFEZXJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3S.C3H6/c1-12-5-4-6-14(27-11-29)23(12)28-19-9-17-13(10-26-19)7-18(32-17)20-21(24)15(30-2)8-16(31-3)22(20)25;1-3-2/h4-11H,1-3H3,(H,26,28)(H,27,29);3H,1H2,2H3.
What are the key properties of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene?
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene has a molecular weight of 530.48 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene is sourced from PubChem (CID 142381524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).