2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide

C27H22F3N3O4S — CID 5074932

IUPAC2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=Nc3sc4c(c3C(N)=O)CCCC4)oc12
InChIInChI=1S/C27H22F3N3O4S/c1-36-19-10-4-6-14-12-18(24(35)32-16-8-5-7-15(13-16)27(28,29)30)25(37-22(14)19)33-26-21(23(31)34)17-9-2-3-11-20(17)38-26/h4-8,10,12-13H,2-3,9,11H2,1H3,(H2,31,34)(H,32,35)
InChIKeyLCKWSILOUBOFHL-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.98
Rot. Bonds5

About 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide

2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide (PubChem CID 5074932) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
PubChem CID5074932
Molecular FormulaC27H22F3N3O4S
Molecular Weight541.55 g/mol
Exact Mass541.13
IUPAC Name2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=Nc3sc4c(c3C(N)=O)CCCC4)oc12
InChIInChI=1S/C27H22F3N3O4S/c1-36-19-10-4-6-14-12-18(24(35)32-16-8-5-7-15(13-16)27(28,29)30)25(37-22(14)19)33-26-21(23(31)34)17-9-2-3-11-20(17)38-26/h4-8,10,12-13H,2-3,9,11H2,1H3,(H2,31,34)(H,32,35)
InChIKeyLCKWSILOUBOFHL-UHFFFAOYSA-N
XLogP5.98
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide
CID 997934
(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
CID 46496373
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
CID 126476223
ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 46899880
8-methoxy-N-(6-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 51367608
8-methoxy-N-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 51367160
8-methoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 4248633
methyl 2-[(2-imino-8-methoxychromene-3-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19572171
2-(4-carbamoylphenyl)imino-8-methoxy-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51367191
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1246794
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-7-hydroxychromene-3-carboxamide
CID 135666077

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
The IUPAC name of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide (CID 5074932) is 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide.
What is the SMILES notation for 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
The canonical SMILES for 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=Nc3sc4c(c3C(N)=O)CCCC4)oc12.
What is the InChIKey of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
The InChIKey is LCKWSILOUBOFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c1-36-19-10-4-6-14-12-18(24(35)32-16-8-5-7-15(13-16)27(28,29)30)25(37-22(14)19)33-26-21(23(31)34)17-9-2-3-11-20(17)38-26/h4-8,10,12-13H,2-3,9,11H2,1H3,(H2,31,34)(H,32,35).
What are the key properties of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide is sourced from PubChem (CID 5074932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).