ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate

C13H12ClN3O2S — CID 167619741

IUPACethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate
SMILESCCOC(=O)C(=S)C=C(N)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)10(20)5-9(15)7-6-17-12-11(7)8(14)3-4-16-12/h3-6H,2,15H2,1H3,(H,16,17)
InChIKeyPFCHDIGVIBFANE-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate

ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate (PubChem CID 167619741) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate
PubChem CID167619741
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Nameethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate
SMILESCCOC(=O)C(=S)C=C(N)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)10(20)5-9(15)7-6-17-12-11(7)8(14)3-4-16-12/h3-6H,2,15H2,1H3,(H,16,17)
InChIKeyPFCHDIGVIBFANE-UHFFFAOYSA-N
XLogP2.45
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 115512659
2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
CID 115512759
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-ethylphenyl)methanone
CID 115512719
1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(4-methylphenyl)ethanone
CID 115512617
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-5-methylphenyl)methanone
CID 115512690
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclopropylmethanone
CID 115512742
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
CID 115512779
(2-aminophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512791
(3-bromo-2-methylphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512724
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
CID 115512615
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-ylmethanone
CID 115512654
(3-amino-4-methoxyphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate?
The IUPAC name of ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate (CID 167619741) is ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate.
What is the SMILES notation for ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate?
The canonical SMILES for ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate is CCOC(=O)C(=S)C=C(N)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate?
The InChIKey is PFCHDIGVIBFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-2-19-13(18)10(20)5-9(15)7-6-17-12-11(7)8(14)3-4-16-12/h3-6H,2,15H2,1H3,(H,16,17).
What are the key properties of ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate?
ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate has a molecular weight of 309.78 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-sulfanylidenebut-3-enoate is sourced from PubChem (CID 167619741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).