5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C21H24ClN3O3S2 — CID 58774405

IUPAC5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Cl)s2)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C21H24ClN3O3S2/c1-13-12-14(4-5-15(13)19(27)25-8-10-29-11-9-25)23-20(28)21(2,3)24-18(26)16-6-7-17(22)30-16/h4-7,12H,8-11H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyTWWPHMAFQZRLOP-UHFFFAOYSA-N
MW466.03 g/mol
LogP4.05
Rot. Bonds5

About 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 58774405) has the molecular formula C21H24ClN3O3S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID58774405
Molecular FormulaC21H24ClN3O3S2
Molecular Weight466.03 g/mol
Exact Mass465.09
IUPAC Name5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Cl)s2)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C21H24ClN3O3S2/c1-13-12-14(4-5-15(13)19(27)25-8-10-29-11-9-25)23-20(28)21(2,3)24-18(26)16-6-7-17(22)30-16/h4-7,12H,8-11H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyTWWPHMAFQZRLOP-UHFFFAOYSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774368
4-[[2-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoyl]amino]-2-methylbenzoic acid
CID 68637770
5-chloro-N-[1-[4-(3-hydroxypiperidine-1-carbonyl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774410
5-chloro-N-[1-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70333175
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
5-chloro-N-[1-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 59452248
methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
CID 91470982
2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 68637725
5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 69053527
5-bromo-N-[1-[4-(1,1-dioxo-1,2,5-thiadiazinan-2-yl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 69056999
N-[1-(4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 167062663
4-[(5-chlorothiophene-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 43358268

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 58774405) is 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Cl)s2)ccc1C(=O)N1CCSCC1.
What is the InChIKey of 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is TWWPHMAFQZRLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2/c1-13-12-14(4-5-15(13)19(27)25-8-10-29-11-9-25)23-20(28)21(2,3)24-18(26)16-6-7-17(22)30-16/h4-7,12H,8-11H2,1-3H3,(H,23,28)(H,24,26).
What are the key properties of 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 466.03 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58774405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).