N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C31H30FN5O5S — CID 87203954

IUPACN-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(=O)NCCC(=O)N(C)C
InChIInChI=1S/C31H30FN5O5S/c1-37(2)29(39)12-14-34-30(40)22-17-21-24(18-27(22)41-3)33-13-11-25(21)42-26-10-9-20(16-23(26)32)35-31(43)36-28(38)15-19-7-5-4-6-8-19/h4-11,13,16-18H,12,14-15H2,1-3H3,(H,34,40)(H2,35,36,38,43)
InChIKeyUAJAKINLECBCHJ-UHFFFAOYSA-N
MW603.68 g/mol
LogP4.44
Rot. Bonds10

About N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 87203954) has the molecular formula C31H30FN5O5S and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID87203954
Molecular FormulaC31H30FN5O5S
Molecular Weight603.68 g/mol
Exact Mass603.20
IUPAC NameN-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(=O)NCCC(=O)N(C)C
InChIInChI=1S/C31H30FN5O5S/c1-37(2)29(39)12-14-34-30(40)22-17-21-24(18-27(22)41-3)33-13-11-25(21)42-26-10-9-20(16-23(26)32)35-31(43)36-28(38)15-19-7-5-4-6-8-19/h4-11,13,16-18H,12,14-15H2,1-3H3,(H,34,40)(H2,35,36,38,43)
InChIKeyUAJAKINLECBCHJ-UHFFFAOYSA-N
XLogP4.44
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
CID 87203899
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
CID 87203898
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide
CID 87203861
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
CID 22935511
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 141329247
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 87203954) is N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(=O)NCCC(=O)N(C)C.
What is the InChIKey of N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is UAJAKINLECBCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O5S/c1-37(2)29(39)12-14-34-30(40)22-17-21-24(18-27(22)41-3)33-13-11-25(21)42-26-10-9-20(16-23(26)32)35-31(43)36-28(38)15-19-7-5-4-6-8-19/h4-11,13,16-18H,12,14-15H2,1-3H3,(H,34,40)(H2,35,36,38,43).
What are the key properties of N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 603.68 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 87203954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).