2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C17H18Cl2N4O2S — CID 999758

IUPAC2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C17H18Cl2N4O2S/c1-2-23-6-5-10-13(8-23)26-16(14(10)15(20)24)22-17(25)21-9-3-4-11(18)12(19)7-9/h3-4,7H,2,5-6,8H2,1H3,(H2,20,24)(H2,21,22,25)
InChIKeyCEXMHJVAIBMFAK-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.18
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 999758) has the molecular formula C17H18Cl2N4O2S and a molecular weight of 413.33 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID999758
Molecular FormulaC17H18Cl2N4O2S
Molecular Weight413.33 g/mol
Exact Mass412.05
IUPAC Name2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C17H18Cl2N4O2S/c1-2-23-6-5-10-13(8-23)26-16(14(10)15(20)24)22-17(25)21-9-3-4-11(18)12(19)7-9/h3-4,7H,2,5-6,8H2,1H3,(H2,20,24)(H2,21,22,25)
InChIKeyCEXMHJVAIBMFAK-UHFFFAOYSA-N
XLogP4.18
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-5-methyl-4-oxo-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 1075653
3-(3,4-Dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3249295
1-[5-Tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11633476
1-[5-Tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
CID 57392510
1-[5-Tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea
CID 57394214
tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexanoate
CID 73504828
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269730
4-[(4-Chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 118269827
2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269884
2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269894
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118270231
tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide
CID 118270277

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 999758) is 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is CEXMHJVAIBMFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2S/c1-2-23-6-5-10-13(8-23)26-16(14(10)15(20)24)22-17(25)21-9-3-4-11(18)12(19)7-9/h3-4,7H,2,5-6,8H2,1H3,(H2,20,24)(H2,21,22,25).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 413.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 999758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).