2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide

C18H15F2N5O2S — CID 44609457

IUPAC2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
SMILESNC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3c(F)cccc3F)cc1-2
InChIInChI=1S/C18H15F2N5O2S/c19-11-2-1-3-12(20)9(11)6-25-7-10-13(24-25)5-4-8-14(16(21)26)17(23-18(22)27)28-15(8)10/h1-3,7H,4-6H2,(H2,21,26)(H3,22,23,27)
InChIKeyLDJDAHMWNOFWIA-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.63
Rot. Bonds4

About 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide

2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide (PubChem CID 44609457) has the molecular formula C18H15F2N5O2S and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
PubChem CID44609457
Molecular FormulaC18H15F2N5O2S
Molecular Weight403.41 g/mol
Exact Mass403.09
IUPAC Name2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
SMILESNC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3c(F)cccc3F)cc1-2
InChIInChI=1S/C18H15F2N5O2S/c19-11-2-1-3-12(20)9(11)6-25-7-10-13(24-25)5-4-8-14(16(21)26)17(23-18(22)27)28-15(8)10/h1-3,7H,4-6H2,(H2,21,26)(H3,22,23,27)
InChIKeyLDJDAHMWNOFWIA-UHFFFAOYSA-N
XLogP2.63
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide (CID 44609457) is 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide is NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3c(F)cccc3F)cc1-2.
What is the InChIKey of 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
The InChIKey is LDJDAHMWNOFWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2S/c19-11-2-1-3-12(20)9(11)6-25-7-10-13(24-25)5-4-8-14(16(21)26)17(23-18(22)27)28-15(8)10/h1-3,7H,4-6H2,(H2,21,26)(H3,22,23,27).
What are the key properties of 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide is sourced from PubChem (CID 44609457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).