N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide

C19H20ClN3OS2 — CID 30825540

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc(C)c(C)c(C)c1C#N
InChIInChI=1S/C19H20ClN3OS2/c1-5-8-23(10-15-6-7-17(20)26-15)18(24)11-25-19-16(9-21)13(3)12(2)14(4)22-19/h5-7H,1,8,10-11H2,2-4H3
InChIKeyROSOPWKGRHUTBX-UHFFFAOYSA-N
MW405.98 g/mol
LogP4.90
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 30825540) has the molecular formula C19H20ClN3OS2 and a molecular weight of 405.98 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID30825540
Molecular FormulaC19H20ClN3OS2
Molecular Weight405.98 g/mol
Exact Mass405.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc(C)c(C)c(C)c1C#N
InChIInChI=1S/C19H20ClN3OS2/c1-5-8-23(10-15-6-7-17(20)26-15)18(24)11-25-19-16(9-21)13(3)12(2)14(4)22-19/h5-7H,1,8,10-11H2,2-4H3
InChIKeyROSOPWKGRHUTBX-UHFFFAOYSA-N
XLogP4.90
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.98
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
CID 81075391
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8562149
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
2-(1-aminoethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 66390052
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide
CID 36897114
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
6-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylhexanamide
CID 54869456
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide (CID 30825540) is N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide is C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc(C)c(C)c(C)c1C#N.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is ROSOPWKGRHUTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS2/c1-5-8-23(10-15-6-7-17(20)26-15)18(24)11-25-19-16(9-21)13(3)12(2)14(4)22-19/h5-7H,1,8,10-11H2,2-4H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 405.98 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 30825540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).