N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide

C24H33Cl2N5O3S — CID 143241084

IUPACN-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide
SMILESCCN(CCN)C(=O)CCN(C)C(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H33Cl2N5O3S/c1-6-31(13-11-27)19(32)10-12-30(5)22(33)15-14-18(24(2,3)4)35-21(15)29-23(34)28-17-9-7-8-16(25)20(17)26/h7-9,14H,6,10-13,27H2,1-5H3,(H2,28,29,34)
InChIKeyHQGXHDMEEBWDBN-UHFFFAOYSA-N
MW542.53 g/mol
LogP5.27
Rot. Bonds9

About N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide

N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide (PubChem CID 143241084) has the molecular formula C24H33Cl2N5O3S and a molecular weight of 542.53 g/mol. Its IUPAC name is N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide
PubChem CID143241084
Molecular FormulaC24H33Cl2N5O3S
Molecular Weight542.53 g/mol
Exact Mass541.17
IUPAC NameN-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide
SMILESCCN(CCN)C(=O)CCN(C)C(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H33Cl2N5O3S/c1-6-31(13-11-27)19(32)10-12-30(5)22(33)15-14-18(24(2,3)4)35-21(15)29-23(34)28-17-9-7-8-16(25)20(17)26/h7-9,14H,6,10-13,27H2,1-5H3,(H2,28,29,34)
InChIKeyHQGXHDMEEBWDBN-UHFFFAOYSA-N
XLogP5.27
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 58679317
2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 58679218
N-(2,3-dichlorophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965784
1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
CID 58679331
2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide
CID 58679226
3-(2,3-dichlorophenyl)-1,1-diethylurea
CID 4098247
1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
CID 58679385
1-(2,3-dichlorophenyl)-3-[2-(dimethylamino)ethyl]urea
CID 978037
1-(3,4-dichloro-2-hydroxyphenyl)-3-(2,3-dichlorophenyl)urea;urea
CID 159737263
1-(2,3-dichlorophenyl)-3-(2-ethylphenyl)urea
CID 108991483
1-(2,3-dichlorophenyl)-3-propylurea
CID 4654956
methyl 5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]furan-2-carboxylate
CID 10156896

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide (CID 143241084) is N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide is CCN(CCN)C(=O)CCN(C)C(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide?
The InChIKey is HQGXHDMEEBWDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N5O3S/c1-6-31(13-11-27)19(32)10-12-30(5)22(33)15-14-18(24(2,3)4)35-21(15)29-23(34)28-17-9-7-8-16(25)20(17)26/h7-9,14H,6,10-13,27H2,1-5H3,(H2,28,29,34).
What are the key properties of N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide?
N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide has a molecular weight of 542.53 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-aminoethyl(ethyl)amino]-3-oxopropyl]-5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 143241084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).