1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide

C42H43ClN6O2S2 — CID 157214687

IUPAC1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C21H21N3OS.C18H19N3S.C3H3ClO/c1-2-20(25)24-17-5-3-4-15(14-17)6-8-18(26)9-7-16-10-12-22-21-19(16)11-13-23-21;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-2-3(4)5/h2-5,10-14H,1,6-9H2,(H,22,23)(H,24,25);1-3,8-12H,4-7,19H2,(H,20,21);2H,1H2
InChIKeyASGWXINXRZZRID-UHFFFAOYSA-N
MW763.43 g/mol
LogP9.64
Rot. Bonds15

About 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide

1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide (PubChem CID 157214687) has the molecular formula C42H43ClN6O2S2 and a molecular weight of 763.43 g/mol. Its IUPAC name is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide
PubChem CID157214687
Molecular FormulaC42H43ClN6O2S2
Molecular Weight763.43 g/mol
Exact Mass762.26
IUPAC Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C21H21N3OS.C18H19N3S.C3H3ClO/c1-2-20(25)24-17-5-3-4-15(14-17)6-8-18(26)9-7-16-10-12-22-21-19(16)11-13-23-21;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-2-3(4)5/h2-5,10-14H,1,6-9H2,(H,22,23)(H,24,25);1-3,8-12H,4-7,19H2,(H,20,21);2H,1H2
InChIKeyASGWXINXRZZRID-UHFFFAOYSA-N
XLogP9.64
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.43
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide 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

N-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]prop-2-enamide
CID 69990516
N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
1-(2-pyrrolidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 50925568
1-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-3-phenylurea
CID 51000778
1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001177
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 60154832
1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67972044
1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986352
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
CID 134145833
N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
CID 91928607
1-phenyl-3-(3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)urea
CID 45271185
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 72725029

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide?
The IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide (CID 157214687) is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide.
What is the SMILES notation for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide?
The canonical SMILES for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide is C=CC(=O)Cl.C=CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.
What is the InChIKey of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide?
The InChIKey is ASGWXINXRZZRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS.C18H19N3S.C3H3ClO/c1-2-20(25)24-17-5-3-4-15(14-17)6-8-18(26)9-7-16-10-12-22-21-19(16)11-13-23-21;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-2-3(4)5/h2-5,10-14H,1,6-9H2,(H,22,23)(H,24,25);1-3,8-12H,4-7,19H2,(H,20,21);2H,1H2.
What are the key properties of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide?
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide has a molecular weight of 763.43 g/mol, XLogP of 9.64, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide is sourced from PubChem (CID 157214687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).