(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide

C22H23ClN4O4S — CID 163822699

IUPAC(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide
SMILESC/N=C1\COCCN1c1ccc(NC(=O)[C@]2(NC(=O)c3ccc(Cl)s3)C=COC2)cc1C
InChIInChI=1S/C22H23ClN4O4S/c1-14-11-15(3-4-16(14)27-8-10-30-12-19(27)24-2)25-21(29)22(7-9-31-13-22)26-20(28)17-5-6-18(23)32-17/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,25,29)(H,26,28)/b24-19+/t22-/m0/s1
InChIKeyNWTQELUTADZYKH-FRSADPSXSA-N
MW474.97 g/mol
LogP3.23
Rot. Bonds5

About (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide

(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide (PubChem CID 163822699) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide
PubChem CID163822699
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide
SMILESC/N=C1\COCCN1c1ccc(NC(=O)[C@]2(NC(=O)c3ccc(Cl)s3)C=COC2)cc1C
InChIInChI=1S/C22H23ClN4O4S/c1-14-11-15(3-4-16(14)27-8-10-30-12-19(27)24-2)25-21(29)22(7-9-31-13-22)26-20(28)17-5-6-18(23)32-17/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,25,29)(H,26,28)/b24-19+/t22-/m0/s1
InChIKeyNWTQELUTADZYKH-FRSADPSXSA-N
XLogP3.23
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 87675729
5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69053534
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
4-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-N'-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]hexanediamide
CID 68883498
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
CID 68883502
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
CID 68884023
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide?
The IUPAC name of (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide (CID 163822699) is (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide.
What is the SMILES notation for (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide?
The canonical SMILES for (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide is C/N=C1\COCCN1c1ccc(NC(=O)[C@]2(NC(=O)c3ccc(Cl)s3)C=COC2)cc1C.
What is the InChIKey of (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide?
The InChIKey is NWTQELUTADZYKH-FRSADPSXSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-14-11-15(3-4-16(14)27-8-10-30-12-19(27)24-2)25-21(29)22(7-9-31-13-22)26-20(28)17-5-6-18(23)32-17/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,25,29)(H,26,28)/b24-19+/t22-/m0/s1.
What are the key properties of (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide?
(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide is sourced from PubChem (CID 163822699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).