(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol

C14H21NO2S — CID 99824226

IUPAC(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
SMILESCOc1ccc2c(c1)[C@H](NC[C@@H](C)O)CCCS2
InChIInChI=1S/C14H21NO2S/c1-10(16)9-15-13-4-3-7-18-14-6-5-11(17-2)8-12(13)14/h5-6,8,10,13,15-16H,3-4,7,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyCDVPAINYIACNDN-ZWNOBZJWSA-N
MW267.39 g/mol
LogP2.59
Rot. Bonds4

About (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol

(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol (PubChem CID 99824226) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
PubChem CID99824226
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
SMILESCOc1ccc2c(c1)[C@H](NC[C@@H](C)O)CCCS2
InChIInChI=1S/C14H21NO2S/c1-10(16)9-15-13-4-3-7-18-14-6-5-11(17-2)8-12(13)14/h5-6,8,10,13,15-16H,3-4,7,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyCDVPAINYIACNDN-ZWNOBZJWSA-N
XLogP2.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine
CID 166234247
(2S)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906580
(2R)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906916
N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 102972118
(2R)-1-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]propan-2-ol
CID 113349398
2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
CID 82388911
4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol
CID 71915910
1-cyclopropyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 55172738
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methylbutan-1-ol
CID 66091972
6-methoxy-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83909235
N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine
CID 82625243
6-methoxy-N-(2-methyl-3-methylsulfanylpropyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63981083

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol (CID 99824226) is (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol is COc1ccc2c(c1)[C@H](NC[C@@H](C)O)CCCS2.
What is the InChIKey of (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol?
The InChIKey is CDVPAINYIACNDN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(16)9-15-13-4-3-7-18-14-6-5-11(17-2)8-12(13)14/h5-6,8,10,13,15-16H,3-4,7,9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol?
(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol has a molecular weight of 267.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol is sourced from PubChem (CID 99824226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).