(Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C20H27N3O3S — CID 55464857

IUPAC(Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)N(C2CC2)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H27N3O3S/c1-4-8-22-14(2)10-16(15(22)3)11-17(12-21)20(24)23(18-5-6-18)19-7-9-27(25,26)13-19/h10-11,18-19H,4-9,13H2,1-3H3/b17-11-
InChIKeyRZJFWFPZENSVLK-BOPFTXTBSA-N
MW389.52 g/mol
LogP2.60
Rot. Bonds6

About (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 55464857) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID55464857
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)N(C2CC2)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H27N3O3S/c1-4-8-22-14(2)10-16(15(22)3)11-17(12-21)20(24)23(18-5-6-18)19-7-9-27(25,26)13-19/h10-11,18-19H,4-9,13H2,1-3H3/b17-11-
InChIKeyRZJFWFPZENSVLK-BOPFTXTBSA-N
XLogP2.60
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55980250
ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 27968344
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 31509547
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 2113262
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 55464857) is (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)N(C2CC2)C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is RZJFWFPZENSVLK-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-8-22-14(2)10-16(15(22)3)11-17(12-21)20(24)23(18-5-6-18)19-7-9-27(25,26)13-19/h10-11,18-19H,4-9,13H2,1-3H3/b17-11-.
What are the key properties of (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 389.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 55464857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).