2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone

C17H19Cl2N5OS — CID 169147931

IUPAC2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone
SMILESCNC(/C=N/c1cc(Cl)c(Cl)c2sc3c(c12)CCN(C(=O)CN)C3)=C/N
InChIInChI=1S/C17H19Cl2N5OS/c1-22-9(5-20)7-23-12-4-11(18)16(19)17-15(12)10-2-3-24(14(25)6-21)8-13(10)26-17/h4-5,7,22H,2-3,6,8,20-21H2,1H3/b9-5+,23-7+
InChIKeyVSDZNQCQUBRFDK-SLGGVNCSSA-N
MW412.35 g/mol
LogP2.77
Rot. Bonds4

About 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone

2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone (PubChem CID 169147931) has the molecular formula C17H19Cl2N5OS and a molecular weight of 412.35 g/mol. Its IUPAC name is 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone
PubChem CID169147931
Molecular FormulaC17H19Cl2N5OS
Molecular Weight412.35 g/mol
Exact Mass411.07
IUPAC Name2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone
SMILESCNC(/C=N/c1cc(Cl)c(Cl)c2sc3c(c12)CCN(C(=O)CN)C3)=C/N
InChIInChI=1S/C17H19Cl2N5OS/c1-22-9(5-20)7-23-12-4-11(18)16(19)17-15(12)10-2-3-24(14(25)6-21)8-13(10)26-17/h4-5,7,22H,2-3,6,8,20-21H2,1H3/b9-5+,23-7+
InChIKeyVSDZNQCQUBRFDK-SLGGVNCSSA-N
XLogP2.77
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone
CID 169147853
2-amino-1-[8-chloro-7-methyl-5-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone
CID 169147921
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 169147824
1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
CID 169147914
ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 58001400
(E)-1-[3-(4-chloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(methylamino)but-2-en-1-one
CID 143544984
6-acetyl-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3264153
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119768733
1-[2-amino-3-(4-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 178016521
ethyl 2-[4-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperazin-1-yl]acetate
CID 123336651
(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one
CID 68716400
2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 68878772

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone?
The IUPAC name of 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone (CID 169147931) is 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone?
The canonical SMILES for 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone is CNC(/C=N/c1cc(Cl)c(Cl)c2sc3c(c12)CCN(C(=O)CN)C3)=C/N.
What is the InChIKey of 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone?
The InChIKey is VSDZNQCQUBRFDK-SLGGVNCSSA-N. The full InChI is InChI=1S/C17H19Cl2N5OS/c1-22-9(5-20)7-23-12-4-11(18)16(19)17-15(12)10-2-3-24(14(25)6-21)8-13(10)26-17/h4-5,7,22H,2-3,6,8,20-21H2,1H3/b9-5+,23-7+.
What are the key properties of 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone?
2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone has a molecular weight of 412.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 169147931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).