N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide

C18H14ClN3O3S2 — CID 21039590

IUPACN-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide
SMILESCSc1sc(C(=O)NC(=O)Nc2ccc(Cl)cc2)c2c1-c1oncc1CC2
InChIInChI=1S/C18H14ClN3O3S2/c1-26-17-13-12(7-2-9-8-20-25-14(9)13)15(27-17)16(23)22-18(24)21-11-5-3-10(19)4-6-11/h3-6,8H,2,7H2,1H3,(H2,21,22,23,24)
InChIKeyOIVPKVWANGXNLP-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.84
Rot. Bonds3

About N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide

N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide (PubChem CID 21039590) has the molecular formula C18H14ClN3O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide
PubChem CID21039590
Molecular FormulaC18H14ClN3O3S2
Molecular Weight419.92 g/mol
Exact Mass419.02
IUPAC NameN-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide
SMILESCSc1sc(C(=O)NC(=O)Nc2ccc(Cl)cc2)c2c1-c1oncc1CC2
InChIInChI=1S/C18H14ClN3O3S2/c1-26-17-13-12(7-2-9-8-20-25-14(9)13)15(27-17)16(23)22-18(24)21-11-5-3-10(19)4-6-11/h3-6,8H,2,7H2,1H3,(H2,21,22,23,24)
InChIKeyOIVPKVWANGXNLP-UHFFFAOYSA-N
XLogP4.84
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide
CID 2820097
1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-1,2-oxazol-5-yl]urea
CID 110402543
2,5-dichloro-N-[(4-chlorophenyl)carbamoyl]pyridine-3-carboxamide
CID 2800108
5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)carbamoyl]-4-cyanothiophene-2-carboxamide
CID 44543198
N-[(4-chlorophenyl)carbamoyl]-2,4,6-trifluorobenzamide
CID 53439408
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
N-[(4-chlorophenyl)carbamoyl]butanamide
CID 4102985
4-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180574
N-[4-[[(4-chlorophenyl)carbamoylamino]carbamoyl]phenyl]acetamide
CID 910323
1-[4-(4-chlorophenyl)-1,2-oxazol-5-yl]-3-phenylurea
CID 110402542
2,6-dichloro-N-[(4-chlorophenyl)carbamoyl]pyridine-3-carboxamide
CID 21325138

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide (CID 21039590) is N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide is CSc1sc(C(=O)NC(=O)Nc2ccc(Cl)cc2)c2c1-c1oncc1CC2.
What is the InChIKey of N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide?
The InChIKey is OIVPKVWANGXNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S2/c1-26-17-13-12(7-2-9-8-20-25-14(9)13)15(27-17)16(23)22-18(24)21-11-5-3-10(19)4-6-11/h3-6,8H,2,7H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide?
N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide is sourced from PubChem (CID 21039590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).