3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol

C28H29F3N4O3S — CID 142508673

IUPAC3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol
SMILESCOc1cnc(-c2cc(F)cc(F)c2F)c2ncc(C(N)=O)c(N(C)C)c12.CS.c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H15F3N4O2.C9H10O.CH4S/c1-25(2)17-10(18(22)26)6-23-16-13(17)12(27-3)7-24-15(16)9-4-8(19)5-11(20)14(9)21;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-7H,1-3H3,(H2,22,26);1-2,4,6H,3,5,7H2;2H,1H3
InChIKeyMQNGEJVKUKLQLN-UHFFFAOYSA-N
MW558.63 g/mol
LogP5.45
Rot. Bonds4

About 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol

3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol (PubChem CID 142508673) has the molecular formula C28H29F3N4O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol
PubChem CID142508673
Molecular FormulaC28H29F3N4O3S
Molecular Weight558.63 g/mol
Exact Mass558.19
IUPAC Name3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol
SMILESCOc1cnc(-c2cc(F)cc(F)c2F)c2ncc(C(N)=O)c(N(C)C)c12.CS.c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H15F3N4O2.C9H10O.CH4S/c1-25(2)17-10(18(22)26)6-23-16-13(17)12(27-3)7-24-15(16)9-4-8(19)5-11(20)14(9)21;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-7H,1-3H3,(H2,22,26);1-2,4,6H,3,5,7H2;2H,1H3
InChIKeyMQNGEJVKUKLQLN-UHFFFAOYSA-N
XLogP5.45
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?
The IUPAC name of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol (CID 142508673) is 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol.
What is the SMILES notation for 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?
The canonical SMILES for 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol is COc1cnc(-c2cc(F)cc(F)c2F)c2ncc(C(N)=O)c(N(C)C)c12.CS.c1ccc2c(c1)CCCO2.
What is the InChIKey of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?
The InChIKey is MQNGEJVKUKLQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2.C9H10O.CH4S/c1-25(2)17-10(18(22)26)6-23-16-13(17)12(27-3)7-24-15(16)9-4-8(19)5-11(20)14(9)21;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-7H,1-3H3,(H2,22,26);1-2,4,6H,3,5,7H2;2H,1H3.
What are the key properties of 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol?
3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol has a molecular weight of 558.63 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;4-(dimethylamino)-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide;methanethiol is sourced from PubChem (CID 142508673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).