N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide

C21H22N4O2S — CID 22260824

IUPACN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide
SMILESCOc1c(NC(=O)CCN(C)C)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C21H22N4O2S/c1-25(2)11-10-18(26)22-15-9-8-14-19(21(15)27-3)20(24-23-14)17-12-13-6-4-5-7-16(13)28-17/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyRRJWJIVYWXUGIA-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.34
Rot. Bonds6

About N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide

N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide (PubChem CID 22260824) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide
PubChem CID22260824
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide
SMILESCOc1c(NC(=O)CCN(C)C)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C21H22N4O2S/c1-25(2)11-10-18(26)22-15-9-8-14-19(21(15)27-3)20(24-23-14)17-12-13-6-4-5-7-16(13)28-17/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyRRJWJIVYWXUGIA-UHFFFAOYSA-N
XLogP4.34
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide (CID 22260824) is N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide is COc1c(NC(=O)CCN(C)C)ccc2[nH]nc(-c3cc4ccccc4s3)c12.
What is the InChIKey of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide?
The InChIKey is RRJWJIVYWXUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-25(2)11-10-18(26)22-15-9-8-14-19(21(15)27-3)20(24-23-14)17-12-13-6-4-5-7-16(13)28-17/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide?
N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 22260824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).