N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide

C17H18BrN3O3S — CID 27781556

IUPACN-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CCNC(=O)c1ccsc1
InChIInChI=1S/C17H18BrN3O3S/c1-11-8-13(18)2-3-14(11)21-16(23)9-20-15(22)4-6-19-17(24)12-5-7-25-10-12/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyYGFLKFSLYFBQQX-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.69
Rot. Bonds7

About N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 27781556) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID27781556
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC NameN-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CCNC(=O)c1ccsc1
InChIInChI=1S/C17H18BrN3O3S/c1-11-8-13(18)2-3-14(11)21-16(23)9-20-15(22)4-6-19-17(24)12-5-7-25-10-12/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyYGFLKFSLYFBQQX-UHFFFAOYSA-N
XLogP2.69
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2,5-dibromoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 39166512
N-[3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propyl]thiophene-3-carboxamide
CID 27813046
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]carbamoylamino]-N,N-diethylpropanamide
CID 55910513
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 49492296
N-[3-(2,4-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 17499617
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(methoxymethyl)benzamide
CID 17439988
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31305423
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
N-[3-(naphthalen-1-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30268724
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethylphenoxy)propanamide
CID 27781487

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide (CID 27781556) is N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)CCNC(=O)c1ccsc1.
What is the InChIKey of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is YGFLKFSLYFBQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-11-8-13(18)2-3-14(11)21-16(23)9-20-15(22)4-6-19-17(24)12-5-7-25-10-12/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 424.32 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 27781556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).