(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate

C21H22BrN3O5S2 — CID 90820046

IUPAC(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESCc1cc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)ccc1N1CCOCC1=S
InChIInChI=1S/C21H22BrN3O5S2/c1-13-10-14(2-3-15(13)25-7-9-28-11-17(25)31)23-19(26)21(6-8-29-12-21)24-20(27)30-18-5-4-16(22)32-18/h2-5,10H,6-9,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyYNLKXKHWQSCTNW-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.87
Rot. Bonds5

About (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate

(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (PubChem CID 90820046) has the molecular formula C21H22BrN3O5S2 and a molecular weight of 540.46 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
PubChem CID90820046
Molecular FormulaC21H22BrN3O5S2
Molecular Weight540.46 g/mol
Exact Mass539.02
IUPAC Name(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESCc1cc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)ccc1N1CCOCC1=S
InChIInChI=1S/C21H22BrN3O5S2/c1-13-10-14(2-3-15(13)25-7-9-28-11-17(25)31)23-19(26)21(6-8-29-12-21)24-20(27)30-18-5-4-16(22)32-18/h2-5,10H,6-9,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyYNLKXKHWQSCTNW-UHFFFAOYSA-N
XLogP3.87
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91525158
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
CID 69467427
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (CID 90820046) is (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is Cc1cc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)ccc1N1CCOCC1=S.
What is the InChIKey of (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The InChIKey is YNLKXKHWQSCTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5S2/c1-13-10-14(2-3-15(13)25-7-9-28-11-17(25)31)23-19(26)21(6-8-29-12-21)24-20(27)30-18-5-4-16(22)32-18/h2-5,10H,6-9,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate has a molecular weight of 540.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 90820046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).