3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C24H28Cl2N4O4S — CID 3249873

IUPAC3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21
InChIInChI=1S/C24H28Cl2N4O4S/c1-6-10-28(11-7-2)18(31)13-29-23-19(14(3)20(35-23)22(33)27(4)5)21(32)30(24(29)34)15-8-9-16(25)17(26)12-15/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyDKQYBUQFEWTXMH-UHFFFAOYSA-N
MW539.49 g/mol
LogP4.18
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3249873) has the molecular formula C24H28Cl2N4O4S and a molecular weight of 539.49 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3249873
Molecular FormulaC24H28Cl2N4O4S
Molecular Weight539.49 g/mol
Exact Mass538.12
IUPAC Name3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21
InChIInChI=1S/C24H28Cl2N4O4S/c1-6-10-28(11-7-2)18(31)13-29-23-19(14(3)20(35-23)22(33)27(4)5)21(32)30(24(29)34)15-8-9-16(25)17(26)12-15/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyDKQYBUQFEWTXMH-UHFFFAOYSA-N
XLogP4.18
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-({[(3,4-Dichlorophenyl)amino]carbonyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 999758
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
7-acetyl-1-(2-chloro-4-fluorobenzyl)-3-(3-chlorophenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 16033845
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
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
2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307261
2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307286
2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307335
2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide
CID 118307348
2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307461

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 3249873) is 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DKQYBUQFEWTXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4S/c1-6-10-28(11-7-2)18(31)13-29-23-19(14(3)20(35-23)22(33)27(4)5)21(32)30(24(29)34)15-8-9-16(25)17(26)12-15/h8-9,12H,6-7,10-11,13H2,1-5H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[2-(dipropylamino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3249873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).