(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate

C22H26ClN3O4S — CID 91447784

IUPAC(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)ccc1C(=O)N1CCCC1C
InChIInChI=1S/C22H26ClN3O4S/c1-13-12-15(7-8-16(13)19(27)26-11-5-6-14(26)2)24-20(28)22(3,4)25-21(29)30-18-10-9-17(23)31-18/h7-10,12,14H,5-6,11H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyARSSXEYWAFYJSS-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.84
Rot. Bonds5

About (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate

(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 91447784) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID91447784
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)ccc1C(=O)N1CCCC1C
InChIInChI=1S/C22H26ClN3O4S/c1-13-12-15(7-8-16(13)19(27)26-11-5-6-14(26)2)24-20(28)22(3,4)25-21(29)30-18-10-9-17(23)31-18/h7-10,12,14H,5-6,11H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyARSSXEYWAFYJSS-UHFFFAOYSA-N
XLogP4.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate (CID 91447784) is (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate is Cc1cc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)ccc1C(=O)N1CCCC1C.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ARSSXEYWAFYJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-13-12-15(7-8-16(13)19(27)26-11-5-6-14(26)2)24-20(28)22(3,4)25-21(29)30-18-10-9-17(23)31-18/h7-10,12,14H,5-6,11H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate?
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 463.99 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91447784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).